(3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[4,3-d]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C21H24ClN7OS — CID 135257243

IUPAC(3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[4,3-d]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4ncncc34)CC2)[C@@H]1N
InChIInChI=1S/C21H24ClN7OS/c1-12-18(23)21(10-30-12)3-6-29(7-4-21)20-13-8-25-11-28-17(13)15(9-27-20)31-14-2-5-26-19(24)16(14)22/h2,5,8-9,11-12,18H,3-4,6-7,10,23H2,1H3,(H2,24,26)/t12-,18+/m0/s1
InChIKeyJMAILJNHEHEFPU-KPZWWZAWSA-N
MW457.99 g/mol
LogP3.14
Rot. Bonds3

About (3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[4,3-d]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[4,3-d]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 135257243) has the molecular formula C21H24ClN7OS and a molecular weight of 457.99 g/mol. Its IUPAC name is (3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[4,3-d]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[4,3-d]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID135257243
Molecular FormulaC21H24ClN7OS
Molecular Weight457.99 g/mol
Exact Mass457.15
IUPAC Name(3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[4,3-d]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4ncncc34)CC2)[C@@H]1N
InChIInChI=1S/C21H24ClN7OS/c1-12-18(23)21(10-30-12)3-6-29(7-4-21)20-13-8-25-11-28-17(13)15(9-27-20)31-14-2-5-26-19(24)16(14)22/h2,5,8-9,11-12,18H,3-4,6-7,10,23H2,1H3,(H2,24,26)/t12-,18+/m0/s1
InChIKeyJMAILJNHEHEFPU-KPZWWZAWSA-N
XLogP3.14
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.99
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[4,3-d]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[4,3-d]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[4,3-d]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 135257243) is (3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[4,3-d]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[4,3-d]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[4,3-d]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4ncncc34)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[4,3-d]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is JMAILJNHEHEFPU-KPZWWZAWSA-N. The full InChI is InChI=1S/C21H24ClN7OS/c1-12-18(23)21(10-30-12)3-6-29(7-4-21)20-13-8-25-11-28-17(13)15(9-27-20)31-14-2-5-26-19(24)16(14)22/h2,5,8-9,11-12,18H,3-4,6-7,10,23H2,1H3,(H2,24,26)/t12-,18+/m0/s1.
What are the key properties of (3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[4,3-d]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[4,3-d]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 457.99 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[4,3-d]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 135257243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).