4-[[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]-1-methylcyclohexan-1-ol

C32H39F2N9O2 — CID 171572413

IUPAC4-[[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]-1-methylcyclohexan-1-ol
SMILESCN1CCC(Oc2ccc(-c3cnc(Nc4ccnc(-c5cnn(CC(F)F)c5)n4)cc3NC3CCC(C)(O)CC3)nc2)CC1
InChIInChI=1S/C32H39F2N9O2/c1-32(44)10-5-22(6-11-32)39-27-15-30(40-29-7-12-35-31(41-29)21-16-38-43(19-21)20-28(33)34)37-18-25(27)26-4-3-24(17-36-26)45-23-8-13-42(2)14-9-23/h3-4,7,12,15-19,22-23,28,44H,5-6,8-11,13-14,20H2,1-2H3,(H2,35,37,39,40,41)
InChIKeyNBBKOKLAVJQYOV-UHFFFAOYSA-N
MW619.72 g/mol
LogP5.38
Rot. Bonds10

About 4-[[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]-1-methylcyclohexan-1-ol

4-[[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]-1-methylcyclohexan-1-ol (PubChem CID 171572413) has the molecular formula C32H39F2N9O2 and a molecular weight of 619.72 g/mol. Its IUPAC name is 4-[[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]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[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]-1-methylcyclohexan-1-ol
PubChem CID171572413
Molecular FormulaC32H39F2N9O2
Molecular Weight619.72 g/mol
Exact Mass619.32
IUPAC Name4-[[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]-1-methylcyclohexan-1-ol
SMILESCN1CCC(Oc2ccc(-c3cnc(Nc4ccnc(-c5cnn(CC(F)F)c5)n4)cc3NC3CCC(C)(O)CC3)nc2)CC1
InChIInChI=1S/C32H39F2N9O2/c1-32(44)10-5-22(6-11-32)39-27-15-30(40-29-7-12-35-31(41-29)21-16-38-43(19-21)20-28(33)34)37-18-25(27)26-4-3-24(17-36-26)45-23-8-13-42(2)14-9-23/h3-4,7,12,15-19,22-23,28,44H,5-6,8-11,13-14,20H2,1-2H3,(H2,35,37,39,40,41)
InChIKeyNBBKOKLAVJQYOV-UHFFFAOYSA-N
XLogP5.38
TPSA126.14 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500619.72
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[[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]-1-methylcyclohexan-1-ol 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
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
(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-[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
2-[6-[2-[4-(1-Ethylpiperidin-4-yl)oxyanilino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol
CID 156282976
1-[1-[4,5-Dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea
CID 163215590
1-[1-[4,5-Dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]urea
CID 163215596

Frequently Asked Questions

What is the IUPAC name of 4-[[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]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[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]-1-methylcyclohexan-1-ol (CID 171572413) is 4-[[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]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[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]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[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]-1-methylcyclohexan-1-ol is CN1CCC(Oc2ccc(-c3cnc(Nc4ccnc(-c5cnn(CC(F)F)c5)n4)cc3NC3CCC(C)(O)CC3)nc2)CC1.
What is the InChIKey of 4-[[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]-1-methylcyclohexan-1-ol?
The InChIKey is NBBKOKLAVJQYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2N9O2/c1-32(44)10-5-22(6-11-32)39-27-15-30(40-29-7-12-35-31(41-29)21-16-38-43(19-21)20-28(33)34)37-18-25(27)26-4-3-24(17-36-26)45-23-8-13-42(2)14-9-23/h3-4,7,12,15-19,22-23,28,44H,5-6,8-11,13-14,20H2,1-2H3,(H2,35,37,39,40,41).
What are the key properties of 4-[[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]-1-methylcyclohexan-1-ol?
4-[[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]-1-methylcyclohexan-1-ol has a molecular weight of 619.72 g/mol, XLogP of 5.38, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[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]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 171572413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).