4-[6-[(1R,5S)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridin-2-amine

C20H20ClN9S — CID 171409998

IUPAC4-[6-[(1R,5S)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridin-2-amine
SMILESCc1csc(C2(CN)[C@@H]3CN(c4cnc5c(-c6ccnc(N)c6Cl)[nH]nc5n4)C[C@@H]32)n1
InChIInChI=1S/C20H20ClN9S/c1-9-7-31-19(26-9)20(8-22)11-5-30(6-12(11)20)13-4-25-16-15(28-29-18(16)27-13)10-2-3-24-17(23)14(10)21/h2-4,7,11-12H,5-6,8,22H2,1H3,(H2,23,24)(H,27,28,29)/t11-,12+,20?
InChIKeyLUOYPWNXUFRCEA-FASSXYSASA-N
MW453.96 g/mol
LogP2.38
Rot. Bonds4

About 4-[6-[(1R,5S)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridin-2-amine

4-[6-[(1R,5S)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridin-2-amine (PubChem CID 171409998) has the molecular formula C20H20ClN9S and a molecular weight of 453.96 g/mol. Its IUPAC name is 4-[6-[(1R,5S)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridin-2-amine.

Molecular Properties

Compound Name4-[6-[(1R,5S)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridin-2-amine
PubChem CID171409998
Molecular FormulaC20H20ClN9S
Molecular Weight453.96 g/mol
Exact Mass453.13
IUPAC Name4-[6-[(1R,5S)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridin-2-amine
SMILESCc1csc(C2(CN)[C@@H]3CN(c4cnc5c(-c6ccnc(N)c6Cl)[nH]nc5n4)C[C@@H]32)n1
InChIInChI=1S/C20H20ClN9S/c1-9-7-31-19(26-9)20(8-22)11-5-30(6-12(11)20)13-4-25-16-15(28-29-18(16)27-13)10-2-3-24-17(23)14(10)21/h2-4,7,11-12H,5-6,8,22H2,1H3,(H2,23,24)(H,27,28,29)/t11-,12+,20?
InChIKeyLUOYPWNXUFRCEA-FASSXYSASA-N
XLogP2.38
TPSA135.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.96
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[6-[(1R,5S)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(1R,5S)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridin-2-amine?
The IUPAC name of 4-[6-[(1R,5S)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridin-2-amine (CID 171409998) is 4-[6-[(1R,5S)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridin-2-amine.
What is the SMILES notation for 4-[6-[(1R,5S)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridin-2-amine?
The canonical SMILES for 4-[6-[(1R,5S)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridin-2-amine is Cc1csc(C2(CN)[C@@H]3CN(c4cnc5c(-c6ccnc(N)c6Cl)[nH]nc5n4)C[C@@H]32)n1.
What is the InChIKey of 4-[6-[(1R,5S)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridin-2-amine?
The InChIKey is LUOYPWNXUFRCEA-FASSXYSASA-N. The full InChI is InChI=1S/C20H20ClN9S/c1-9-7-31-19(26-9)20(8-22)11-5-30(6-12(11)20)13-4-25-16-15(28-29-18(16)27-13)10-2-3-24-17(23)14(10)21/h2-4,7,11-12H,5-6,8,22H2,1H3,(H2,23,24)(H,27,28,29)/t11-,12+,20?.
What are the key properties of 4-[6-[(1R,5S)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridin-2-amine?
4-[6-[(1R,5S)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridin-2-amine has a molecular weight of 453.96 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(1R,5S)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridin-2-amine is sourced from PubChem (CID 171409998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).