cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;7-(dibenzylamino)-N-[(2S)-2-methoxycyclobutyl]-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;bis(ethyl 7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate) — IUPAC name, SMILES, InChIKey & properties

Name: cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;7-(dibenzylamino)-N-[(2S)-2-methoxycyclobutyl]-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;bis(ethyl 7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate) — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;7-(dibenzylamino)-N-[(2S)-2-methoxycyclobutyl]-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;bis(ethyl 7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate)

cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;7-(dibenzylamino)-N-[(2S)-2-methoxycyclobutyl]-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;bis(ethyl 7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate) (PubChem CID 159331218) has the molecular formula C147H150IN26O17- and a molecular weight of 2679.89 g/mol. Its IUPAC name is cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;7-(dibenzylamino)-N-[(2S)-2-methoxycyclobutyl]-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;bis(ethyl 7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate).

Molecular Properties

Compound Name	cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;7-(dibenzylamino)-N-[(2S)-2-methoxycyclobutyl]-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;bis(ethyl 7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate)
PubChem CID	159331218
Molecular Formula	C147H150IN26O17-
Molecular Weight	2679.89 g/mol
Exact Mass	2678.07
IUPAC Name	cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;7-(dibenzylamino)-N-[(2S)-2-methoxycyclobutyl]-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;bis(ethyl 7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate)
SMILES	CCOC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(-c3cnc4n([C@@H]5COC[C@H]5OC)cccc3-4)nc12.CCOC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(-c3cnc4n([C@@H]5COC[C@H]5OC)cccc3-4)nc12.CO[C@@H]1COC[C@H]1n1cccc2c(-c3cc(N(Cc4ccccc4)Cc4ccccc4)n4ncc(C(=O)O)c4n3)cnc1-2.CO[C@H]1CCC1NC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(-c3cnc4n([C@@H]5COC[C@H]5OC)cccc3-4)nc12.CO[C@H]1CC[C@@H]1C[I-]N
InChI	InChI=1S/C38H39N7O4.2C35H34N6O4.C33H30N6O4.C6H13INO/c1-47-33-16-15-30(33)42-38(46)29-20-40-45-35(43(21-25-10-5-3-6-11-25)22-26-12-7-4-8-13-26)18-31(41-37(29)45)28-19-39-36-27(28)14-9-17-44(36)32-23-49-24-34(32)48-2;21-3-45-35(42)28-19-37-41-32(39(20-24-11-6-4-7-12-24)21-25-13-8-5-9-14-25)17-29(38-34(28)41)27-18-36-33-26(27)15-10-16-40(33)30-22-44-23-31(30)43-2;1-42-29-21-43-20-28(29)38-14-8-13-24-25(16-34-31(24)38)27-15-30(39-32(36-27)26(17-35-39)33(40)41)37(18-22-9-4-2-5-10-22)19-23-11-6-3-7-12-23;1-9-6-3-2-5(6)4-7-8/h3-14,17-20,30,32-34H,15-16,21-24H2,1-2H3,(H,42,46);24-19,30-31H,3,20-23H2,1-2H3;2-17,28-29H,18-21H2,1H3,(H,40,41);5-6H,2-4,8H2,1H3/q;;;;-1/t30?,32-,33+,34-;2*30-,31-;28-,29-;5-,6+/m11111/s1
InChIKey	IQLMVAISTBDJJC-RRSHCRTNSA-N
XLogP	19.30
TPSA	442.32 Å²
H-Bond Donors	3
H-Bond Acceptors	41
Rotatable Bonds	43
Heavy Atoms	191
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2679.89
LogP ≤ 5	19.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;7-(dibenzylamino)-N-[(2S)-2-methoxycyclobutyl]-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;bis(ethyl 7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;7-(dibenzylamino)-N-[(2S)-2-methoxycyclobutyl]-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;bis(ethyl 7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate)?

The IUPAC name of cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;7-(dibenzylamino)-N-[(2S)-2-methoxycyclobutyl]-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;bis(ethyl 7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate) (CID 159331218) is cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;7-(dibenzylamino)-N-[(2S)-2-methoxycyclobutyl]-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;bis(ethyl 7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate).

What is the SMILES notation for cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;7-(dibenzylamino)-N-[(2S)-2-methoxycyclobutyl]-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;bis(ethyl 7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate)?

The canonical SMILES for cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;7-(dibenzylamino)-N-[(2S)-2-methoxycyclobutyl]-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;bis(ethyl 7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate) is CCOC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(-c3cnc4n([C@@H]5COC[C@H]5OC)cccc3-4)nc12.CCOC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(-c3cnc4n([C@@H]5COC[C@H]5OC)cccc3-4)nc12.CO[C@@H]1COC[C@H]1n1cccc2c(-c3cc(N(Cc4ccccc4)Cc4ccccc4)n4ncc(C(=O)O)c4n3)cnc1-2.CO[C@H]1CCC1NC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(-c3cnc4n([C@@H]5COC[C@H]5OC)cccc3-4)nc12.CO[C@H]1CC[C@@H]1C[I-]N.

What is the InChIKey of cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;7-(dibenzylamino)-N-[(2S)-2-methoxycyclobutyl]-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;bis(ethyl 7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate)?

The InChIKey is IQLMVAISTBDJJC-RRSHCRTNSA-N. The full InChI is InChI=1S/C38H39N7O4.2C35H34N6O4.C33H30N6O4.C6H13INO/c1-47-33-16-15-30(33)42-38(46)29-20-40-45-35(43(21-25-10-5-3-6-11-25)22-26-12-7-4-8-13-26)18-31(41-37(29)45)28-19-39-36-27(28)14-9-17-44(36)32-23-49-24-34(32)48-2;2*1-3-45-35(42)28-19-37-41-32(39(20-24-11-6-4-7-12-24)21-25-13-8-5-9-14-25)17-29(38-34(28)41)27-18-36-33-26(27)15-10-16-40(33)30-22-44-23-31(30)43-2;1-42-29-21-43-20-28(29)38-14-8-13-24-25(16-34-31(24)38)27-15-30(39-32(36-27)26(17-35-39)33(40)41)37(18-22-9-4-2-5-10-22)19-23-11-6-3-7-12-23;1-9-6-3-2-5(6)4-7-8/h3-14,17-20,30,32-34H,15-16,21-24H2,1-2H3,(H,42,46);2*4-19,30-31H,3,20-23H2,1-2H3;2-17,28-29H,18-21H2,1H3,(H,40,41);5-6H,2-4,8H2,1H3/q;;;;-1/t30?,32-,33+,34-;2*30-,31-;28-,29-;5-,6+/m11111/s1.

What are the key properties of cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;7-(dibenzylamino)-N-[(2S)-2-methoxycyclobutyl]-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;bis(ethyl 7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate)?

Where does this data come from?

All data for cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;7-(dibenzylamino)-N-[(2S)-2-methoxycyclobutyl]-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;bis(ethyl 7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate) is sourced from PubChem (CID 159331218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).