(3S,4S)-4-amino-8-[5-[[3-chloro-2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one

C30H29ClF2N8O2S — CID 170742032

IUPAC(3S,4S)-4-amino-8-[5-[[3-chloro-2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one
SMILESCOc1cc(F)ccc1-c1nc(Nc2nccc(Sc3cnc(N4CCC5(CC4)CC(=O)[C@@H](C)[C@@H]5N)cn3)c2Cl)ncc1F
InChIInChI=1S/C30H29ClF2N8O2S/c1-16-20(42)12-30(27(16)34)6-9-41(10-7-30)23-14-37-24(15-36-23)44-22-5-8-35-28(25(22)31)40-29-38-13-19(33)26(39-29)18-4-3-17(32)11-21(18)43-2/h3-5,8,11,13-16,27H,6-7,9-10,12,34H2,1-2H3,(H,35,38,39,40)/t16-,27+/m1/s1
InChIKeyHUMJVACRPWPEJK-JWIGPWBQSA-N
MW639.13 g/mol
LogP5.69
Rot. Bonds7

About (3S,4S)-4-amino-8-[5-[[3-chloro-2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one

(3S,4S)-4-amino-8-[5-[[3-chloro-2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one (PubChem CID 170742032) has the molecular formula C30H29ClF2N8O2S and a molecular weight of 639.13 g/mol. Its IUPAC name is (3S,4S)-4-amino-8-[5-[[3-chloro-2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-amino-8-[5-[[3-chloro-2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one
PubChem CID170742032
Molecular FormulaC30H29ClF2N8O2S
Molecular Weight639.13 g/mol
Exact Mass638.18
IUPAC Name(3S,4S)-4-amino-8-[5-[[3-chloro-2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one
SMILESCOc1cc(F)ccc1-c1nc(Nc2nccc(Sc3cnc(N4CCC5(CC4)CC(=O)[C@@H](C)[C@@H]5N)cn3)c2Cl)ncc1F
InChIInChI=1S/C30H29ClF2N8O2S/c1-16-20(42)12-30(27(16)34)6-9-41(10-7-30)23-14-37-24(15-36-23)44-22-5-8-35-28(25(22)31)40-29-38-13-19(33)26(39-29)18-4-3-17(32)11-21(18)43-2/h3-5,8,11,13-16,27H,6-7,9-10,12,34H2,1-2H3,(H,35,38,39,40)/t16-,27+/m1/s1
InChIKeyHUMJVACRPWPEJK-JWIGPWBQSA-N
XLogP5.69
TPSA132.04 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500639.13
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3S,4S)-4-amino-8-[5-[[3-chloro-2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-amino-8-[5-[[3-chloro-2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one?
The IUPAC name of (3S,4S)-4-amino-8-[5-[[3-chloro-2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one (CID 170742032) is (3S,4S)-4-amino-8-[5-[[3-chloro-2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one.
What is the SMILES notation for (3S,4S)-4-amino-8-[5-[[3-chloro-2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one?
The canonical SMILES for (3S,4S)-4-amino-8-[5-[[3-chloro-2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one is COc1cc(F)ccc1-c1nc(Nc2nccc(Sc3cnc(N4CCC5(CC4)CC(=O)[C@@H](C)[C@@H]5N)cn3)c2Cl)ncc1F.
What is the InChIKey of (3S,4S)-4-amino-8-[5-[[3-chloro-2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one?
The InChIKey is HUMJVACRPWPEJK-JWIGPWBQSA-N. The full InChI is InChI=1S/C30H29ClF2N8O2S/c1-16-20(42)12-30(27(16)34)6-9-41(10-7-30)23-14-37-24(15-36-23)44-22-5-8-35-28(25(22)31)40-29-38-13-19(33)26(39-29)18-4-3-17(32)11-21(18)43-2/h3-5,8,11,13-16,27H,6-7,9-10,12,34H2,1-2H3,(H,35,38,39,40)/t16-,27+/m1/s1.
What are the key properties of (3S,4S)-4-amino-8-[5-[[3-chloro-2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one?
(3S,4S)-4-amino-8-[5-[[3-chloro-2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one has a molecular weight of 639.13 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-amino-8-[5-[[3-chloro-2-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-8-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 170742032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).