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

C28H35ClFN9O2S — CID 170741922

IUPAC[1-[4-[[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]amino]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methanol
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(Nc5ccnc(N6CCC(F)(CO)CC6)n5)c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C28H35ClFN9O2S/c1-18-24(31)27(17-41-18)4-10-38(11-5-27)21-14-35-22(15-34-21)42-19-2-8-32-25(23(19)29)36-20-3-9-33-26(37-20)39-12-6-28(30,16-40)7-13-39/h2-3,8-9,14-15,18,24,40H,4-7,10-13,16-17,31H2,1H3,(H,32,33,36,37)/t18-,24+/m0/s1
InChIKeyHIKYJRJKRBGKTO-MHECFPHRSA-N
MW616.17 g/mol
LogP3.84
Rot. Bonds7

About [1-[4-[[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]amino]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methanol

[1-[4-[[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]amino]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methanol (PubChem CID 170741922) has the molecular formula C28H35ClFN9O2S and a molecular weight of 616.17 g/mol. Its IUPAC name is [1-[4-[[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]amino]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[4-[[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]amino]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methanol
PubChem CID170741922
Molecular FormulaC28H35ClFN9O2S
Molecular Weight616.17 g/mol
Exact Mass615.23
IUPAC Name[1-[4-[[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]amino]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methanol
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(Nc5ccnc(N6CCC(F)(CO)CC6)n5)c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C28H35ClFN9O2S/c1-18-24(31)27(17-41-18)4-10-38(11-5-27)21-14-35-22(15-34-21)42-19-2-8-32-25(23(19)29)36-20-3-9-33-26(37-20)39-12-6-28(30,16-40)7-13-39/h2-3,8-9,14-15,18,24,40H,4-7,10-13,16-17,31H2,1H3,(H,32,33,36,37)/t18-,24+/m0/s1
InChIKeyHIKYJRJKRBGKTO-MHECFPHRSA-N
XLogP3.84
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.17
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [1-[4-[[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]amino]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]amino]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methanol?
The IUPAC name of [1-[4-[[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]amino]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methanol (CID 170741922) is [1-[4-[[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]amino]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methanol.
What is the SMILES notation for [1-[4-[[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]amino]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methanol?
The canonical SMILES for [1-[4-[[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]amino]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methanol is C[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(Nc5ccnc(N6CCC(F)(CO)CC6)n5)c4Cl)cn3)CC2)[C@@H]1N.
What is the InChIKey of [1-[4-[[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]amino]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methanol?
The InChIKey is HIKYJRJKRBGKTO-MHECFPHRSA-N. The full InChI is InChI=1S/C28H35ClFN9O2S/c1-18-24(31)27(17-41-18)4-10-38(11-5-27)21-14-35-22(15-34-21)42-19-2-8-32-25(23(19)29)36-20-3-9-33-26(37-20)39-12-6-28(30,16-40)7-13-39/h2-3,8-9,14-15,18,24,40H,4-7,10-13,16-17,31H2,1H3,(H,32,33,36,37)/t18-,24+/m0/s1.
What are the key properties of [1-[4-[[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]amino]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methanol?
[1-[4-[[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]amino]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methanol has a molecular weight of 616.17 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]amino]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methanol is sourced from PubChem (CID 170741922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).