trans-(1S,2S)-2-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]ethynyl]cyclohexan-1-ol

C29H35N7O4S — CID 171614279

IUPACtrans-(1S,2S)-2-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]ethynyl]cyclohexan-1-ol
SMILESO=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCC(O)CC4)c(C#C[C@@H]4CCCC[C@@H]4O)cn3)n2)cn1
InChIInChI=1S/C29H35N7O4S/c37-23-9-7-22(8-10-23)33-25-15-28(31-16-20(25)6-5-19-3-1-2-4-26(19)38)34-27-13-14-30-29(35-27)21-17-32-36(18-21)41(39,40)24-11-12-24/h13-19,22-24,26,37-38H,1-4,7-12H2,(H2,30,31,33,34,35)/t19-,22?,23?,26-/m0/s1
InChIKeyFXNIFHCZLCQMPD-XCMQRVEXSA-N
MW577.71 g/mol
LogP3.44
Rot. Bonds7

About trans-(1S,2S)-2-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]ethynyl]cyclohexan-1-ol

trans-(1S,2S)-2-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]ethynyl]cyclohexan-1-ol (PubChem CID 171614279) has the molecular formula C29H35N7O4S and a molecular weight of 577.71 g/mol. Its IUPAC name is trans-(1S,2S)-2-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]ethynyl]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]ethynyl]cyclohexan-1-ol
PubChem CID171614279
Molecular FormulaC29H35N7O4S
Molecular Weight577.71 g/mol
Exact Mass577.25
IUPAC Nametrans-(1S,2S)-2-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]ethynyl]cyclohexan-1-ol
SMILESO=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCC(O)CC4)c(C#C[C@@H]4CCCC[C@@H]4O)cn3)n2)cn1
InChIInChI=1S/C29H35N7O4S/c37-23-9-7-22(8-10-23)33-25-15-28(31-16-20(25)6-5-19-3-1-2-4-26(19)38)34-27-13-14-30-29(35-27)21-17-32-36(18-21)41(39,40)24-11-12-24/h13-19,22-24,26,37-38H,1-4,7-12H2,(H2,30,31,33,34,35)/t19-,22?,23?,26-/m0/s1
InChIKeyFXNIFHCZLCQMPD-XCMQRVEXSA-N
XLogP3.44
TPSA155.15 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.71
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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,2S)-2-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]ethynyl]cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]ethynyl]cyclohexan-1-ol (CID 171614279) is trans-(1S,2S)-2-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]ethynyl]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]ethynyl]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]ethynyl]cyclohexan-1-ol is O=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCC(O)CC4)c(C#C[C@@H]4CCCC[C@@H]4O)cn3)n2)cn1.
What is the InChIKey of trans-(1S,2S)-2-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]ethynyl]cyclohexan-1-ol?
The InChIKey is FXNIFHCZLCQMPD-XCMQRVEXSA-N. The full InChI is InChI=1S/C29H35N7O4S/c37-23-9-7-22(8-10-23)33-25-15-28(31-16-20(25)6-5-19-3-1-2-4-26(19)38)34-27-13-14-30-29(35-27)21-17-32-36(18-21)41(39,40)24-11-12-24/h13-19,22-24,26,37-38H,1-4,7-12H2,(H2,30,31,33,34,35)/t19-,22?,23?,26-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]ethynyl]cyclohexan-1-ol?
trans-(1S,2S)-2-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]ethynyl]cyclohexan-1-ol has a molecular weight of 577.71 g/mol, XLogP of 3.44, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]ethynyl]cyclohexan-1-ol is sourced from PubChem (CID 171614279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).