(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(6-methoxy-2-methyl-3-pyridinyl)-3-methylpiperazine-1-carboxamide

C18H22N8O2S — CID 122443959

IUPAC(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(6-methoxy-2-methyl-3-pyridinyl)-3-methylpiperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)[C@@H](C)C2)c(C)n1
InChIInChI=1S/C18H22N8O2S/c1-10-8-25(18(27)22-12-4-5-13(28-3)21-11(12)2)6-7-26(10)15-14-16(29-9-20-14)24-17(19)23-15/h4-5,9-10H,6-8H2,1-3H3,(H,22,27)(H2,19,23,24)/t10-/m0/s1
InChIKeyANQACEDPVGMTLU-JTQLQIEISA-N
MW414.50 g/mol
LogP2.12
Rot. Bonds3

About (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(6-methoxy-2-methyl-3-pyridinyl)-3-methylpiperazine-1-carboxamide

(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(6-methoxy-2-methyl-3-pyridinyl)-3-methylpiperazine-1-carboxamide (PubChem CID 122443959) has the molecular formula C18H22N8O2S and a molecular weight of 414.50 g/mol. Its IUPAC name is (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(6-methoxy-2-methyl-3-pyridinyl)-3-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(6-methoxy-2-methyl-3-pyridinyl)-3-methylpiperazine-1-carboxamide
PubChem CID122443959
Molecular FormulaC18H22N8O2S
Molecular Weight414.50 g/mol
Exact Mass414.16
IUPAC Name(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(6-methoxy-2-methyl-3-pyridinyl)-3-methylpiperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)[C@@H](C)C2)c(C)n1
InChIInChI=1S/C18H22N8O2S/c1-10-8-25(18(27)22-12-4-5-13(28-3)21-11(12)2)6-7-26(10)15-14-16(29-9-20-14)24-17(19)23-15/h4-5,9-10H,6-8H2,1-3H3,(H,22,27)(H2,19,23,24)/t10-/m0/s1
InChIKeyANQACEDPVGMTLU-JTQLQIEISA-N
XLogP2.12
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(6-methoxy-2-methyl-3-pyridinyl)-3-methylpiperazine-1-carboxamide?
The IUPAC name of (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(6-methoxy-2-methyl-3-pyridinyl)-3-methylpiperazine-1-carboxamide (CID 122443959) is (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(6-methoxy-2-methyl-3-pyridinyl)-3-methylpiperazine-1-carboxamide.
What is the SMILES notation for (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(6-methoxy-2-methyl-3-pyridinyl)-3-methylpiperazine-1-carboxamide?
The canonical SMILES for (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(6-methoxy-2-methyl-3-pyridinyl)-3-methylpiperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)[C@@H](C)C2)c(C)n1.
What is the InChIKey of (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(6-methoxy-2-methyl-3-pyridinyl)-3-methylpiperazine-1-carboxamide?
The InChIKey is ANQACEDPVGMTLU-JTQLQIEISA-N. The full InChI is InChI=1S/C18H22N8O2S/c1-10-8-25(18(27)22-12-4-5-13(28-3)21-11(12)2)6-7-26(10)15-14-16(29-9-20-14)24-17(19)23-15/h4-5,9-10H,6-8H2,1-3H3,(H,22,27)(H2,19,23,24)/t10-/m0/s1.
What are the key properties of (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(6-methoxy-2-methyl-3-pyridinyl)-3-methylpiperazine-1-carboxamide?
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(6-methoxy-2-methyl-3-pyridinyl)-3-methylpiperazine-1-carboxamide has a molecular weight of 414.50 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(6-methoxy-2-methyl-3-pyridinyl)-3-methylpiperazine-1-carboxamide is sourced from PubChem (CID 122443959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).