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

C20H25N7S2 — CID 143440288

IUPAC5-[(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
SMILESNc1cc(N2CC[C@H](N)C2)nc2c(N(CC3=CCCS3)Cc3cccs3)cnn12
InChIInChI=1S/C20H25N7S2/c21-14-5-6-25(11-14)19-9-18(22)27-20(24-19)17(10-23-27)26(12-15-3-1-7-28-15)13-16-4-2-8-29-16/h1,3-4,7,9-10,14H,2,5-6,8,11-13,21-22H2/t14-/m0/s1
InChIKeyDQUGSFGJGOHCHU-AWEZNQCLSA-N
MW427.60 g/mol
LogP2.94
Rot. Bonds6

About 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

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 (PubChem CID 143440288) has the molecular formula C20H25N7S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID143440288
Molecular FormulaC20H25N7S2
Molecular Weight427.60 g/mol
Exact Mass427.16
IUPAC Name5-[(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
SMILESNc1cc(N2CC[C@H](N)C2)nc2c(N(CC3=CCCS3)Cc3cccs3)cnn12
InChIInChI=1S/C20H25N7S2/c21-14-5-6-25(11-14)19-9-18(22)27-20(24-19)17(10-23-27)26(12-15-3-1-7-28-15)13-16-4-2-8-29-16/h1,3-4,7,9-10,14H,2,5-6,8,11-13,21-22H2/t14-/m0/s1
InChIKeyDQUGSFGJGOHCHU-AWEZNQCLSA-N
XLogP2.94
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5,8-Dimethyl-2-[2-(1-methyl-2-thiophen-2-ylimidazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
CID 53236526
5,8-dimethyl-2-[2-(2-thiophen-2-yl-1H-imidazol-5-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
CID 71450204
N-[(3R)-1-[2,6-dimethyl-3-(2-thienyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
CID 135217169
US9096589, 5,8-Dimethyl-2-[2-(1-methyl-4-thiophen-2-yl-1H-imidazol-2-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
CID 53250503
5-chloro-N-(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 25110719
2-Phenyl-5-thiophen-2-ylpyrazolo[4,3-d]pyrimidin-7-amine
CID 127035004
2-Phenyl-5-(thiophen-2-ylmethyl)pyrazolo[4,3-d]pyrimidin-7-amine
CID 127037440
N',N'-dimethyl-N-(3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-yl)ethane-1,2-diamine
CID 24997038
N',N'-diethyl-N-(5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine
CID 3229957
N-(cyclopropylmethyl)-3-thiophen-2-ylimidazo[1,2-b]pyridazin-6-amine
CID 6419790
8-Propyl-7-[(2-thiophen-2-ylimidazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidine
CID 11771684
US9096589, 5-Methyl-2-[2-(1-methyl-4-thiophen-2-yl-1H-imidazol-2-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 53250193

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1cc(N2CC[C@H](N)C2)nc2c(N(CC3=CCCS3)Cc3cccs3)cnn12.
What is the InChIKey of 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?
The InChIKey is DQUGSFGJGOHCHU-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25N7S2/c21-14-5-6-25(11-14)19-9-18(22)27-20(24-19)17(10-23-27)26(12-15-3-1-7-28-15)13-16-4-2-8-29-16/h1,3-4,7,9-10,14H,2,5-6,8,11-13,21-22H2/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 427.60 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143440288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).