trans-(1S,3S)-3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol

C28H30FN9O3S — CID 167426686

IUPACtrans-(1S,3S)-3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
SMILESO=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(N[C@H]4CCC[C@H](O)C4)c(C#Cc4cnn(CCF)c4)cn3)n2)cn1
InChIInChI=1S/C28H30FN9O3S/c29-9-11-37-17-19(14-32-37)4-5-20-15-31-27(13-25(20)34-22-2-1-3-23(39)12-22)35-26-8-10-30-28(36-26)21-16-33-38(18-21)42(40,41)24-6-7-24/h8,10,13-18,22-24,39H,1-3,6-7,9,11-12H2,(H2,30,31,34,35,36)/t22-,23-/m0/s1
InChIKeySCYKLKPIGVVTAY-GOTSBHOMSA-N
MW591.67 g/mol
LogP3.10
Rot. Bonds9

About trans-(1S,3S)-3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol

trans-(1S,3S)-3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol (PubChem CID 167426686) has the molecular formula C28H30FN9O3S and a molecular weight of 591.67 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
PubChem CID167426686
Molecular FormulaC28H30FN9O3S
Molecular Weight591.67 g/mol
Exact Mass591.22
IUPAC Nametrans-(1S,3S)-3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
SMILESO=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(N[C@H]4CCC[C@H](O)C4)c(C#Cc4cnn(CCF)c4)cn3)n2)cn1
InChIInChI=1S/C28H30FN9O3S/c29-9-11-37-17-19(14-32-37)4-5-20-15-31-27(13-25(20)34-22-2-1-3-23(39)12-22)35-26-8-10-30-28(36-26)21-16-33-38(18-21)42(40,41)24-6-7-24/h8,10,13-18,22-24,39H,1-3,6-7,9,11-12H2,(H2,30,31,34,35,36)/t22-,23-/m0/s1
InChIKeySCYKLKPIGVVTAY-GOTSBHOMSA-N
XLogP3.10
TPSA152.74 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.67
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1S,3S)-3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol (CID 167426686) is trans-(1S,3S)-3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,3S)-3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,3S)-3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol is O=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(N[C@H]4CCC[C@H](O)C4)c(C#Cc4cnn(CCF)c4)cn3)n2)cn1.
What is the InChIKey of trans-(1S,3S)-3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?
The InChIKey is SCYKLKPIGVVTAY-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H30FN9O3S/c29-9-11-37-17-19(14-32-37)4-5-20-15-31-27(13-25(20)34-22-2-1-3-23(39)12-22)35-26-8-10-30-28(36-26)21-16-33-38(18-21)42(40,41)24-6-7-24/h8,10,13-18,22-24,39H,1-3,6-7,9,11-12H2,(H2,30,31,34,35,36)/t22-,23-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?
trans-(1S,3S)-3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol has a molecular weight of 591.67 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 167426686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).