4-[5-[(1S,5R)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]sulfanyl-3-chloropyridin-2-amine

C19H20ClN7S2 — CID 171410127

IUPAC4-[5-[(1S,5R)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]sulfanyl-3-chloropyridin-2-amine
SMILESCc1csc(C2(CN)[C@@H]3CN(c4cnc(Sc5ccnc(N)c5Cl)nc4)C[C@@H]32)n1
InChIInChI=1S/C19H20ClN7S2/c1-10-8-28-17(26-10)19(9-21)12-6-27(7-13(12)19)11-4-24-18(25-5-11)29-14-2-3-23-16(22)15(14)20/h2-5,8,12-13H,6-7,9,21H2,1H3,(H2,22,23)/t12-,13+,19?
InChIKeyICICJSZWNATKLF-ZHZUQJFRSA-N
MW446.01 g/mol
LogP2.99
Rot. Bonds5

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

4-[5-[(1S,5R)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]sulfanyl-3-chloropyridin-2-amine (PubChem CID 171410127) has the molecular formula C19H20ClN7S2 and a molecular weight of 446.01 g/mol. Its IUPAC name is 4-[5-[(1S,5R)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]sulfanyl-3-chloropyridin-2-amine.

Molecular Properties

Compound Name4-[5-[(1S,5R)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]sulfanyl-3-chloropyridin-2-amine
PubChem CID171410127
Molecular FormulaC19H20ClN7S2
Molecular Weight446.01 g/mol
Exact Mass445.09
IUPAC Name4-[5-[(1S,5R)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]sulfanyl-3-chloropyridin-2-amine
SMILESCc1csc(C2(CN)[C@@H]3CN(c4cnc(Sc5ccnc(N)c5Cl)nc4)C[C@@H]32)n1
InChIInChI=1S/C19H20ClN7S2/c1-10-8-28-17(26-10)19(9-21)12-6-27(7-13(12)19)11-4-24-18(25-5-11)29-14-2-3-23-16(22)15(14)20/h2-5,8,12-13H,6-7,9,21H2,1H3,(H2,22,23)/t12-,13+,19?
InChIKeyICICJSZWNATKLF-ZHZUQJFRSA-N
XLogP2.99
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.01
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[5-[(1S,5R)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]sulfanyl-3-chloropyridin-2-amine 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 4-[5-[(1S,5R)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]sulfanyl-3-chloropyridin-2-amine?
The IUPAC name of 4-[5-[(1S,5R)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]sulfanyl-3-chloropyridin-2-amine (CID 171410127) is 4-[5-[(1S,5R)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]sulfanyl-3-chloropyridin-2-amine.
What is the SMILES notation for 4-[5-[(1S,5R)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]sulfanyl-3-chloropyridin-2-amine?
The canonical SMILES for 4-[5-[(1S,5R)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]sulfanyl-3-chloropyridin-2-amine is Cc1csc(C2(CN)[C@@H]3CN(c4cnc(Sc5ccnc(N)c5Cl)nc4)C[C@@H]32)n1.
What is the InChIKey of 4-[5-[(1S,5R)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]sulfanyl-3-chloropyridin-2-amine?
The InChIKey is ICICJSZWNATKLF-ZHZUQJFRSA-N. The full InChI is InChI=1S/C19H20ClN7S2/c1-10-8-28-17(26-10)19(9-21)12-6-27(7-13(12)19)11-4-24-18(25-5-11)29-14-2-3-23-16(22)15(14)20/h2-5,8,12-13H,6-7,9,21H2,1H3,(H2,22,23)/t12-,13+,19?.
What are the key properties of 4-[5-[(1S,5R)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]sulfanyl-3-chloropyridin-2-amine?
4-[5-[(1S,5R)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]sulfanyl-3-chloropyridin-2-amine has a molecular weight of 446.01 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1S,5R)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-yl]sulfanyl-3-chloropyridin-2-amine is sourced from PubChem (CID 171410127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).