2-[7-[[5-[[[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(thiophen-2-ylmethyl)amino]methyl]thiophen-2-yl]amino]-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfanylethanol

C32H39N13OS3 — CID 148803918

IUPAC2-[7-[[5-[[[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(thiophen-2-ylmethyl)amino]methyl]thiophen-2-yl]amino]-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfanylethanol
SMILESNc1cc(N2CC[C@H](N)C2)nc2c(N(Cc3cccs3)Cc3ccc(Nc4cc(N5CC[C@H](N)C5)nc5c(SCCO)cnn45)s3)cnn12
InChIInChI=1S/C32H39N13OS3/c33-20-5-7-41(16-20)27-12-26(35)44-31(39-27)24(14-36-44)43(18-22-2-1-10-47-22)19-23-3-4-30(49-23)38-29-13-28(42-8-6-21(34)17-42)40-32-25(48-11-9-46)15-37-45(29)32/h1-4,10,12-15,20-21,38,46H,5-9,11,16-19,33-35H2/t20-,21-/m0/s1
InChIKeyOOORRZYQFNWEMB-SFTDATJTSA-N
MW717.96 g/mol
LogP3.59
Rot. Bonds12

About 2-[7-[[5-[[[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(thiophen-2-ylmethyl)amino]methyl]thiophen-2-yl]amino]-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfanylethanol

2-[7-[[5-[[[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(thiophen-2-ylmethyl)amino]methyl]thiophen-2-yl]amino]-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfanylethanol (PubChem CID 148803918) has the molecular formula C32H39N13OS3 and a molecular weight of 717.96 g/mol. Its IUPAC name is 2-[7-[[5-[[[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(thiophen-2-ylmethyl)amino]methyl]thiophen-2-yl]amino]-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfanylethanol.

Molecular Properties

Compound Name2-[7-[[5-[[[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(thiophen-2-ylmethyl)amino]methyl]thiophen-2-yl]amino]-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfanylethanol
PubChem CID148803918
Molecular FormulaC32H39N13OS3
Molecular Weight717.96 g/mol
Exact Mass717.26
IUPAC Name2-[7-[[5-[[[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(thiophen-2-ylmethyl)amino]methyl]thiophen-2-yl]amino]-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfanylethanol
SMILESNc1cc(N2CC[C@H](N)C2)nc2c(N(Cc3cccs3)Cc3ccc(Nc4cc(N5CC[C@H](N)C5)nc5c(SCCO)cnn45)s3)cnn12
InChIInChI=1S/C32H39N13OS3/c33-20-5-7-41(16-20)27-12-26(35)44-31(39-27)24(14-36-44)43(18-22-2-1-10-47-22)19-23-3-4-30(49-23)38-29-13-28(42-8-6-21(34)17-42)40-32-25(48-11-9-46)15-37-45(29)32/h1-4,10,12-15,20-21,38,46H,5-9,11,16-19,33-35H2/t20-,21-/m0/s1
InChIKeyOOORRZYQFNWEMB-SFTDATJTSA-N
XLogP3.59
TPSA180.42 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.96
LogP ≤ 53.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 2-[7-[[5-[[[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(thiophen-2-ylmethyl)amino]methyl]thiophen-2-yl]amino]-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfanylethanol with MolForge

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Related Compounds

(S)-(1-(4-((1-(thieno[3,2-b]pyridin-7-yl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-2-yl)methanol
CID 142498269
5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine
CID 16225778
5-[(3S)-3-aminopyrrolidin-1-yl]-3-N-[[2-[[5-[(3S)-3-aminopyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydrothiophen-5-yl]methyl]-3-N-(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine
CID 70951478
5-[(3S)-3-aminopyrrolidin-1-yl]-3-N-(2,3-dihydrothiophen-5-ylmethyl)-3-N-(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine
CID 143440288
5-pyrrolidin-1-yl-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine
CID 143441362
2-(7-amino-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)sulfanylethanol;2-phenylsulfanylprop-2-en-1-imine;5-pyrrolidin-1-yl-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine
CID 145499676
2-(7-amino-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)sulfanylethanol;N-methyl-2-phenylsulfanylprop-2-en-1-imine;5-pyrrolidin-1-yl-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine
CID 145499678
2-(7-amino-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)sulfanylethanol;ethane;N-methyl-2-phenylsulfanylprop-2-en-1-imine;5-pyrrolidin-1-yl-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine
CID 145499686
2-(7-amino-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)sulfanylethanol;ethane;methanamine;N-methyl-2-phenylsulfanylprop-2-en-1-imine;5-pyrrolidin-1-yl-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine
CID 145499972
2-(7-amino-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)sulfanylethanol;ethane;2-phenylsulfanylprop-2-en-1-imine;5-pyrrolidin-1-yl-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine
CID 145500940
5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N-prop-1-en-2-ylpyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-propylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine
CID 157217511
N-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]acetamide;2-[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfanylethanol;5-[(3S)-3-aminopyrrolidin-1-yl]-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine;5-[(3R)-3-aminopyrrolidin-1-yl]-3-bromo-6-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3,7-diamine;methane;N-phenylacetamide
CID 159308094

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[5-[[[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(thiophen-2-ylmethyl)amino]methyl]thiophen-2-yl]amino]-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfanylethanol?
The IUPAC name of 2-[7-[[5-[[[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(thiophen-2-ylmethyl)amino]methyl]thiophen-2-yl]amino]-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfanylethanol (CID 148803918) is 2-[7-[[5-[[[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(thiophen-2-ylmethyl)amino]methyl]thiophen-2-yl]amino]-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfanylethanol.
What is the SMILES notation for 2-[7-[[5-[[[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(thiophen-2-ylmethyl)amino]methyl]thiophen-2-yl]amino]-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfanylethanol?
The canonical SMILES for 2-[7-[[5-[[[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(thiophen-2-ylmethyl)amino]methyl]thiophen-2-yl]amino]-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfanylethanol is Nc1cc(N2CC[C@H](N)C2)nc2c(N(Cc3cccs3)Cc3ccc(Nc4cc(N5CC[C@H](N)C5)nc5c(SCCO)cnn45)s3)cnn12.
What is the InChIKey of 2-[7-[[5-[[[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(thiophen-2-ylmethyl)amino]methyl]thiophen-2-yl]amino]-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfanylethanol?
The InChIKey is OOORRZYQFNWEMB-SFTDATJTSA-N. The full InChI is InChI=1S/C32H39N13OS3/c33-20-5-7-41(16-20)27-12-26(35)44-31(39-27)24(14-36-44)43(18-22-2-1-10-47-22)19-23-3-4-30(49-23)38-29-13-28(42-8-6-21(34)17-42)40-32-25(48-11-9-46)15-37-45(29)32/h1-4,10,12-15,20-21,38,46H,5-9,11,16-19,33-35H2/t20-,21-/m0/s1.
What are the key properties of 2-[7-[[5-[[[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(thiophen-2-ylmethyl)amino]methyl]thiophen-2-yl]amino]-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfanylethanol?
2-[7-[[5-[[[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(thiophen-2-ylmethyl)amino]methyl]thiophen-2-yl]amino]-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfanylethanol has a molecular weight of 717.96 g/mol, XLogP of 3.59, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[5-[[[7-amino-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(thiophen-2-ylmethyl)amino]methyl]thiophen-2-yl]amino]-5-[(3S)-3-aminopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfanylethanol is sourced from PubChem (CID 148803918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).