[(1S,3S)-3-[[2-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]cyclohexyl]methanol

C32H39F2N9O2 — CID 167426530

IUPAC[(1S,3S)-3-[[2-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]cyclohexyl]methanol
SMILESCN1CCC(Oc2ccc(-c3cnc(Nc4ccnc(-c5cnn(CC(F)F)c5)n4)cc3N[C@H]3CCC[C@H](CO)C3)nc2)CC1
InChIInChI=1S/C32H39F2N9O2/c1-42-11-8-24(9-12-42)45-25-5-6-27(36-16-25)26-17-37-31(14-28(26)39-23-4-2-3-21(13-23)20-44)40-30-7-10-35-32(41-30)22-15-38-43(18-22)19-29(33)34/h5-7,10,14-18,21,23-24,29,44H,2-4,8-9,11-13,19-20H2,1H3,(H2,35,37,39,40,41)/t21-,23-/m0/s1
InChIKeyAGUPYDIGENNZLD-GMAHTHKFSA-N
MW619.72 g/mol
LogP5.24
Rot. Bonds11

About [(1S,3S)-3-[[2-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]cyclohexyl]methanol

[(1S,3S)-3-[[2-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]cyclohexyl]methanol (PubChem CID 167426530) has the molecular formula C32H39F2N9O2 and a molecular weight of 619.72 g/mol. Its IUPAC name is [(1S,3S)-3-[[2-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]cyclohexyl]methanol.

Molecular Properties

Compound Name[(1S,3S)-3-[[2-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]cyclohexyl]methanol
PubChem CID167426530
Molecular FormulaC32H39F2N9O2
Molecular Weight619.72 g/mol
Exact Mass619.32
IUPAC Name[(1S,3S)-3-[[2-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]cyclohexyl]methanol
SMILESCN1CCC(Oc2ccc(-c3cnc(Nc4ccnc(-c5cnn(CC(F)F)c5)n4)cc3N[C@H]3CCC[C@H](CO)C3)nc2)CC1
InChIInChI=1S/C32H39F2N9O2/c1-42-11-8-24(9-12-42)45-25-5-6-27(36-16-25)26-17-37-31(14-28(26)39-23-4-2-3-21(13-23)20-44)40-30-7-10-35-32(41-30)22-15-38-43(18-22)19-29(33)34/h5-7,10,14-18,21,23-24,29,44H,2-4,8-9,11-13,19-20H2,1H3,(H2,35,37,39,40,41)/t21-,23-/m0/s1
InChIKeyAGUPYDIGENNZLD-GMAHTHKFSA-N
XLogP5.24
TPSA126.14 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500619.72
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(1S,3S)-3-[[2-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]cyclohexyl]methanol with MolForge

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Related Compounds

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-methoxy-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 71611179
2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 71611462
US9765058, Example 2-2-10
CID 86580572
1-(Dimethylamino)-3-(4-(4-(6-morpholinopyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-ylamino)phenoxy)propan-2-ol
CID 10239038
1-(2-{[4-({3-methyl-4-[(6-methylpyridin-3-yl)oxy]phenyl}amino)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]oxy}ethyl)piperidin-4-ol
CID 11712609
(2S)-1-[[4-[3-(6-amino-5-methoxy-3-pyridinyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
CID 57856282
2-[4-[6-(3-Hydroxypropylamino)-2-pyridin-3-ylpyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
CID 118726562
2-[3-(3-Methoxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
CID 118726564
2-[3-(3-Methoxy-5-methylphenyl)-4-[6-(3-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
CID 118726565
1-[4-[[4-[1-Cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]-4,4-difluorocyclohexan-1-ol
CID 149066952
2-[4-[[4-[1-Cyclopropyl-3-(4,4-difluorocyclohexyl)pyrazol-4-yl]oxypyridin-2-yl]amino]pyridin-2-yl]propan-2-ol
CID 150486404
2-[4-[[4-(1-Cyclopropyl-3-phenylpyrazol-4-yl)oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
CID 151595124

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-[[2-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]cyclohexyl]methanol?
The IUPAC name of [(1S,3S)-3-[[2-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]cyclohexyl]methanol (CID 167426530) is [(1S,3S)-3-[[2-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]cyclohexyl]methanol.
What is the SMILES notation for [(1S,3S)-3-[[2-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]cyclohexyl]methanol?
The canonical SMILES for [(1S,3S)-3-[[2-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]cyclohexyl]methanol is CN1CCC(Oc2ccc(-c3cnc(Nc4ccnc(-c5cnn(CC(F)F)c5)n4)cc3N[C@H]3CCC[C@H](CO)C3)nc2)CC1.
What is the InChIKey of [(1S,3S)-3-[[2-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]cyclohexyl]methanol?
The InChIKey is AGUPYDIGENNZLD-GMAHTHKFSA-N. The full InChI is InChI=1S/C32H39F2N9O2/c1-42-11-8-24(9-12-42)45-25-5-6-27(36-16-25)26-17-37-31(14-28(26)39-23-4-2-3-21(13-23)20-44)40-30-7-10-35-32(41-30)22-15-38-43(18-22)19-29(33)34/h5-7,10,14-18,21,23-24,29,44H,2-4,8-9,11-13,19-20H2,1H3,(H2,35,37,39,40,41)/t21-,23-/m0/s1.
What are the key properties of [(1S,3S)-3-[[2-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]cyclohexyl]methanol?
[(1S,3S)-3-[[2-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]cyclohexyl]methanol has a molecular weight of 619.72 g/mol, XLogP of 5.24, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-[[2-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-4-pyridinyl]amino]cyclohexyl]methanol is sourced from PubChem (CID 167426530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).