4-[(3-amino-1H-indazol-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[4-(aminomethyl)anilino]-6-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-5-ol;4-(isoquinolin-7-ylamino)-6-(4-methylphenyl)pyrimidin-5-ol

C57H50F2N14O4 — CID 159909867

IUPAC4-[(3-amino-1H-indazol-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[4-(aminomethyl)anilino]-6-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-5-ol;4-(isoquinolin-7-ylamino)-6-(4-methylphenyl)pyrimidin-5-ol
SMILESCC(F)(F)Oc1ccc(-c2ncnc(Nc3ccc(CN)cc3)c2O)cc1.Cc1ccc(-c2ncnc(Nc3ccc4c(N)n[nH]c4c3)c2O)cc1.Cc1ccc(-c2ncnc(Nc3ccc4ccncc4c3)c2O)cc1
InChIInChI=1S/C20H16N4O.C19H18F2N4O2.C18H16N6O/c1-13-2-4-15(5-3-13)18-19(25)20(23-12-22-18)24-17-7-6-14-8-9-21-11-16(14)10-17;1-19(20,21)27-15-8-4-13(5-9-15)16-17(26)18(24-11-23-16)25-14-6-2-12(10-22)3-7-14;1-10-2-4-11(5-3-10)15-16(25)18(21-9-20-15)22-12-6-7-13-14(8-12)23-24-17(13)19/h2-12,25H,1H3,(H,22,23,24);2-9,11,26H,10,22H2,1H3,(H,23,24,25);2-9,25H,1H3,(H3,19,23,24)(H,20,21,22)
InChIKeyNXAYINFRHOGTIW-UHFFFAOYSA-N
MW1033.12 g/mol
LogP11.85
Rot. Bonds12

About 4-[(3-amino-1H-indazol-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[4-(aminomethyl)anilino]-6-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-5-ol;4-(isoquinolin-7-ylamino)-6-(4-methylphenyl)pyrimidin-5-ol

4-[(3-amino-1H-indazol-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[4-(aminomethyl)anilino]-6-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-5-ol;4-(isoquinolin-7-ylamino)-6-(4-methylphenyl)pyrimidin-5-ol (PubChem CID 159909867) has the molecular formula C57H50F2N14O4 and a molecular weight of 1033.12 g/mol. Its IUPAC name is 4-[(3-amino-1H-indazol-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[4-(aminomethyl)anilino]-6-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-5-ol;4-(isoquinolin-7-ylamino)-6-(4-methylphenyl)pyrimidin-5-ol.

Molecular Properties

Compound Name4-[(3-amino-1H-indazol-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[4-(aminomethyl)anilino]-6-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-5-ol;4-(isoquinolin-7-ylamino)-6-(4-methylphenyl)pyrimidin-5-ol
PubChem CID159909867
Molecular FormulaC57H50F2N14O4
Molecular Weight1033.12 g/mol
Exact Mass1032.41
IUPAC Name4-[(3-amino-1H-indazol-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[4-(aminomethyl)anilino]-6-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-5-ol;4-(isoquinolin-7-ylamino)-6-(4-methylphenyl)pyrimidin-5-ol
SMILESCC(F)(F)Oc1ccc(-c2ncnc(Nc3ccc(CN)cc3)c2O)cc1.Cc1ccc(-c2ncnc(Nc3ccc4c(N)n[nH]c4c3)c2O)cc1.Cc1ccc(-c2ncnc(Nc3ccc4ccncc4c3)c2O)cc1
InChIInChI=1S/C20H16N4O.C19H18F2N4O2.C18H16N6O/c1-13-2-4-15(5-3-13)18-19(25)20(23-12-22-18)24-17-7-6-14-8-9-21-11-16(14)10-17;1-19(20,21)27-15-8-4-13(5-9-15)16-17(26)18(24-11-23-16)25-14-6-2-12(10-22)3-7-14;1-10-2-4-11(5-3-10)15-16(25)18(21-9-20-15)22-12-6-7-13-14(8-12)23-24-17(13)19/h2-12,25H,1H3,(H,22,23,24);2-9,11,26H,10,22H2,1H3,(H,23,24,25);2-9,25H,1H3,(H3,19,23,24)(H,20,21,22)
InChIKeyNXAYINFRHOGTIW-UHFFFAOYSA-N
XLogP11.85
TPSA276.96 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001033.12
LogP ≤ 511.85
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Analyze 4-[(3-amino-1H-indazol-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[4-(aminomethyl)anilino]-6-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-5-ol;4-(isoquinolin-7-ylamino)-6-(4-methylphenyl)pyrimidin-5-ol with MolForge

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Related Compounds

1-(1,1-difluoroethyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)isoquinolin-4-ol;1-ethoxy-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-(5-ethynylnaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;4-fluoro-1-(2-methyl-3-pyridinyl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(2-methylpyrazol-3-yl)-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinolin-6-amine
CID 157099502
2-[[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]methyl-[7-chloro-5-fluoro-4-(4-fluoro-1-methylindazol-7-yl)-1H-pyrazolo[3,4-f]quinazolin-9-yl]amino]ethanol
CID 172233848
[(6S)-5-[4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-7-chloro-5-fluoro-1H-pyrazolo[3,4-f]quinazolin-9-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-6-yl]methanol
CID 172233859
[(3R)-4-[4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-7-chloro-5-fluoro-1H-pyrazolo[3,4-f]quinazolin-9-yl]morpholin-3-yl]methanol
CID 172233889
(3S,4S)-3-[[(12S)-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]piperidin-4-ol
CID 176974482
3-[1-[(12S)-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-3-(piperidin-3-ylmethoxy)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine
CID 176974552
(3R,4R)-3-[[(12S)-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]piperidin-4-ol
CID 176974836
3-[1-[(12S)-6-fluoro-3-methoxy-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine;piperidin-4-ol
CID 176974876
2-[[4-(2-methyl-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline;2-[[4-(4-pyridazin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]quinoline
CID 69225440
N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1H-indazol-5-amine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1H-indazol-6-amine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1H-indol-6-amine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]isoquinolin-6-amine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]isoquinolin-7-amine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-8-amine
CID 163853348

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-1H-indazol-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[4-(aminomethyl)anilino]-6-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-5-ol;4-(isoquinolin-7-ylamino)-6-(4-methylphenyl)pyrimidin-5-ol?
The IUPAC name of 4-[(3-amino-1H-indazol-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[4-(aminomethyl)anilino]-6-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-5-ol;4-(isoquinolin-7-ylamino)-6-(4-methylphenyl)pyrimidin-5-ol (CID 159909867) is 4-[(3-amino-1H-indazol-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[4-(aminomethyl)anilino]-6-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-5-ol;4-(isoquinolin-7-ylamino)-6-(4-methylphenyl)pyrimidin-5-ol.
What is the SMILES notation for 4-[(3-amino-1H-indazol-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[4-(aminomethyl)anilino]-6-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-5-ol;4-(isoquinolin-7-ylamino)-6-(4-methylphenyl)pyrimidin-5-ol?
The canonical SMILES for 4-[(3-amino-1H-indazol-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[4-(aminomethyl)anilino]-6-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-5-ol;4-(isoquinolin-7-ylamino)-6-(4-methylphenyl)pyrimidin-5-ol is CC(F)(F)Oc1ccc(-c2ncnc(Nc3ccc(CN)cc3)c2O)cc1.Cc1ccc(-c2ncnc(Nc3ccc4c(N)n[nH]c4c3)c2O)cc1.Cc1ccc(-c2ncnc(Nc3ccc4ccncc4c3)c2O)cc1.
What is the InChIKey of 4-[(3-amino-1H-indazol-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[4-(aminomethyl)anilino]-6-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-5-ol;4-(isoquinolin-7-ylamino)-6-(4-methylphenyl)pyrimidin-5-ol?
The InChIKey is NXAYINFRHOGTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O.C19H18F2N4O2.C18H16N6O/c1-13-2-4-15(5-3-13)18-19(25)20(23-12-22-18)24-17-7-6-14-8-9-21-11-16(14)10-17;1-19(20,21)27-15-8-4-13(5-9-15)16-17(26)18(24-11-23-16)25-14-6-2-12(10-22)3-7-14;1-10-2-4-11(5-3-10)15-16(25)18(21-9-20-15)22-12-6-7-13-14(8-12)23-24-17(13)19/h2-12,25H,1H3,(H,22,23,24);2-9,11,26H,10,22H2,1H3,(H,23,24,25);2-9,25H,1H3,(H3,19,23,24)(H,20,21,22).
What are the key properties of 4-[(3-amino-1H-indazol-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[4-(aminomethyl)anilino]-6-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-5-ol;4-(isoquinolin-7-ylamino)-6-(4-methylphenyl)pyrimidin-5-ol?
4-[(3-amino-1H-indazol-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[4-(aminomethyl)anilino]-6-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-5-ol;4-(isoquinolin-7-ylamino)-6-(4-methylphenyl)pyrimidin-5-ol has a molecular weight of 1033.12 g/mol, XLogP of 11.85, 12 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-1H-indazol-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[4-(aminomethyl)anilino]-6-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-5-ol;4-(isoquinolin-7-ylamino)-6-(4-methylphenyl)pyrimidin-5-ol is sourced from PubChem (CID 159909867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).