(3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C20H24ClN7OS — CID 139427543

IUPAC(3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4nccn34)CC2)[C@@H]1N
InChIInChI=1S/C20H24ClN7OS/c1-12-16(22)20(11-29-12)3-7-27(8-4-20)19-26-10-14(18-25-6-9-28(18)19)30-13-2-5-24-17(23)15(13)21/h2,5-6,9-10,12,16H,3-4,7-8,11,22H2,1H3,(H2,23,24)/t12-,16+/m0/s1
InChIKeyPPIYDJQJBMVTQW-BLLLJJGKSA-N
MW445.98 g/mol
LogP2.84
Rot. Bonds3

About (3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]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]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 139427543) has the molecular formula C20H24ClN7OS and a molecular weight of 445.98 g/mol. Its IUPAC name is (3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]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]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID139427543
Molecular FormulaC20H24ClN7OS
Molecular Weight445.98 g/mol
Exact Mass445.15
IUPAC Name(3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4nccn34)CC2)[C@@H]1N
InChIInChI=1S/C20H24ClN7OS/c1-12-16(22)20(11-29-12)3-7-27(8-4-20)19-26-10-14(18-25-6-9-28(18)19)30-13-2-5-24-17(23)15(13)21/h2,5-6,9-10,12,16H,3-4,7-8,11,22H2,1H3,(H2,23,24)/t12-,16+/m0/s1
InChIKeyPPIYDJQJBMVTQW-BLLLJJGKSA-N
XLogP2.84
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.98
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]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]imidazo[1,2-c]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]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 139427543) is (3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]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]imidazo[1,2-c]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]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4nccn34)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is PPIYDJQJBMVTQW-BLLLJJGKSA-N. The full InChI is InChI=1S/C20H24ClN7OS/c1-12-16(22)20(11-29-12)3-7-27(8-4-20)19-26-10-14(18-25-6-9-28(18)19)30-13-2-5-24-17(23)15(13)21/h2,5-6,9-10,12,16H,3-4,7-8,11,22H2,1H3,(H2,23,24)/t12-,16+/m0/s1.
What are the key properties of (3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]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]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 445.98 g/mol, XLogP of 2.84, 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]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 139427543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).