(3S,4S)-8-[5-[[3-chloro-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C33H35ClF2N10OS — CID 164887497

IUPAC(3S,4S)-8-[5-[[3-chloro-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4nccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c4Cl)ncc3F)cc2n1C(C)C
InChIInChI=1S/C33H35ClF2N10OS/c1-17(2)46-19(4)42-29-21(35)11-20(12-23(29)46)28-22(36)13-41-32(43-28)44-31-27(34)24(5-8-38-31)48-26-15-39-25(14-40-26)45-9-6-33(7-10-45)16-47-18(3)30(33)37/h5,8,11-15,17-18,30H,6-7,9-10,16,37H2,1-4H3,(H,38,41,43,44)/t18-,30+/m0/s1
InChIKeyZDEBEWQYXJZQRS-YVGXBJCXSA-N
MW693.23 g/mol
LogP6.73
Rot. Bonds7

About (3S,4S)-8-[5-[[3-chloro-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[5-[[3-chloro-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 164887497) has the molecular formula C33H35ClF2N10OS and a molecular weight of 693.23 g/mol. Its IUPAC name is (3S,4S)-8-[5-[[3-chloro-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[5-[[3-chloro-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID164887497
Molecular FormulaC33H35ClF2N10OS
Molecular Weight693.23 g/mol
Exact Mass692.24
IUPAC Name(3S,4S)-8-[5-[[3-chloro-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4nccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c4Cl)ncc3F)cc2n1C(C)C
InChIInChI=1S/C33H35ClF2N10OS/c1-17(2)46-19(4)42-29-21(35)11-20(12-23(29)46)28-22(36)13-41-32(43-28)44-31-27(34)24(5-8-38-31)48-26-15-39-25(14-40-26)45-9-6-33(7-10-45)16-47-18(3)30(33)37/h5,8,11-15,17-18,30H,6-7,9-10,16,37H2,1-4H3,(H,38,41,43,44)/t18-,30+/m0/s1
InChIKeyZDEBEWQYXJZQRS-YVGXBJCXSA-N
XLogP6.73
TPSA132.79 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.23
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (3S,4S)-8-[5-[[3-chloro-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-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-[5-[[3-chloro-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[5-[[3-chloro-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 164887497) is (3S,4S)-8-[5-[[3-chloro-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-[5-[[3-chloro-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[5-[[3-chloro-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is Cc1nc2c(F)cc(-c3nc(Nc4nccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c4Cl)ncc3F)cc2n1C(C)C.
What is the InChIKey of (3S,4S)-8-[5-[[3-chloro-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is ZDEBEWQYXJZQRS-YVGXBJCXSA-N. The full InChI is InChI=1S/C33H35ClF2N10OS/c1-17(2)46-19(4)42-29-21(35)11-20(12-23(29)46)28-22(36)13-41-32(43-28)44-31-27(34)24(5-8-38-31)48-26-15-39-25(14-40-26)45-9-6-33(7-10-45)16-47-18(3)30(33)37/h5,8,11-15,17-18,30H,6-7,9-10,16,37H2,1-4H3,(H,38,41,43,44)/t18-,30+/m0/s1.
What are the key properties of (3S,4S)-8-[5-[[3-chloro-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[5-[[3-chloro-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 693.23 g/mol, XLogP of 6.73, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[5-[[3-chloro-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 164887497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).