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

C36H41N13S3 — CID 70951478

IUPAC5-[(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
SMILESNc1cc(N2CC[C@H](N)C2)nc2c(N(CC3=CCC(Nc4cc(N5CC[C@H](N)C5)nc5c(Sc6ccccc6)cnn45)S3)Cc3cccs3)cnn12
InChIInChI=1S/C36H41N13S3/c37-23-10-12-45(19-23)31-15-30(39)48-35(43-31)28(17-40-48)47(21-26-7-4-14-50-26)22-27-8-9-34(52-27)42-33-16-32(46-13-11-24(38)20-46)44-36-29(18-41-49(33)36)51-25-5-2-1-3-6-25/h1-8,14-18,23-24,34,42H,9-13,19-22,37-39H2/t23-,24-,34?/m0/s1
InChIKeyBAXBVJPSIUPMAY-DSETXQTNSA-N
MW752.02 g/mol
LogP5.11
Rot. Bonds11

About 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

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 (PubChem CID 70951478) has the molecular formula C36H41N13S3 and a molecular weight of 752.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID70951478
Molecular FormulaC36H41N13S3
Molecular Weight752.02 g/mol
Exact Mass751.28
IUPAC Name5-[(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
SMILESNc1cc(N2CC[C@H](N)C2)nc2c(N(CC3=CCC(Nc4cc(N5CC[C@H](N)C5)nc5c(Sc6ccccc6)cnn45)S3)Cc3cccs3)cnn12
InChIInChI=1S/C36H41N13S3/c37-23-10-12-45(19-23)31-15-30(39)48-35(43-31)28(17-40-48)47(21-26-7-4-14-50-26)22-27-8-9-34(52-27)42-33-16-32(46-13-11-24(38)20-46)44-36-29(18-41-49(33)36)51-25-5-2-1-3-6-25/h1-8,14-18,23-24,34,42H,9-13,19-22,37-39H2/t23-,24-,34?/m0/s1
InChIKeyBAXBVJPSIUPMAY-DSETXQTNSA-N
XLogP5.11
TPSA160.19 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.02
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1cc(N2CC[C@H](N)C2)nc2c(N(CC3=CCC(Nc4cc(N5CC[C@H](N)C5)nc5c(Sc6ccccc6)cnn45)S3)Cc3cccs3)cnn12.
What is the InChIKey of 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?
The InChIKey is BAXBVJPSIUPMAY-DSETXQTNSA-N. The full InChI is InChI=1S/C36H41N13S3/c37-23-10-12-45(19-23)31-15-30(39)48-35(43-31)28(17-40-48)47(21-26-7-4-14-50-26)22-27-8-9-34(52-27)42-33-16-32(46-13-11-24(38)20-46)44-36-29(18-41-49(33)36)51-25-5-2-1-3-6-25/h1-8,14-18,23-24,34,42H,9-13,19-22,37-39H2/t23-,24-,34?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 752.02 g/mol, XLogP of 5.11, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70951478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).