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

C33H30N6O4 — CID 146560108

IUPAC7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCO[C@@H]1COC[C@H]1n1cccc2c(-c3cc(N(Cc4ccccc4)Cc4ccccc4)n4ncc(C(=O)O)c4n3)cnc1-2
InChIInChI=1S/C33H30N6O4/c1-42-29-21-43-20-28(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/h2-17,28-29H,18-21H2,1H3,(H,40,41)/t28-,29-/m1/s1
InChIKeyCNOZTDCRFMJPMB-FQLXRVMXSA-N
MW574.64 g/mol
LogP5.19
Rot. Bonds9

About 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

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 (PubChem CID 146560108) has the molecular formula C33H30N6O4 and a molecular weight of 574.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID146560108
Molecular FormulaC33H30N6O4
Molecular Weight574.64 g/mol
Exact Mass574.23
IUPAC Name7-(dibenzylamino)-5-[7-[(3R,4S)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCO[C@@H]1COC[C@H]1n1cccc2c(-c3cc(N(Cc4ccccc4)Cc4ccccc4)n4ncc(C(=O)O)c4n3)cnc1-2
InChIInChI=1S/C33H30N6O4/c1-42-29-21-43-20-28(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/h2-17,28-29H,18-21H2,1H3,(H,40,41)/t28-,29-/m1/s1
InChIKeyCNOZTDCRFMJPMB-FQLXRVMXSA-N
XLogP5.19
TPSA107.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.64
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 146560108) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H]1COC[C@H]1n1cccc2c(-c3cc(N(Cc4ccccc4)Cc4ccccc4)n4ncc(C(=O)O)c4n3)cnc1-2.
What is the InChIKey of 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?
The InChIKey is CNOZTDCRFMJPMB-FQLXRVMXSA-N. The full InChI is InChI=1S/C33H30N6O4/c1-42-29-21-43-20-28(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/h2-17,28-29H,18-21H2,1H3,(H,40,41)/t28-,29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 574.64 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146560108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).