4-[6-[3-(3,4-difluorophenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholine;2-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-yl-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine;molecular hydrogen

C47H52F2N12O4 — CID 156832032

IUPAC4-[6-[3-(3,4-difluorophenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholine;2-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-yl-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine;molecular hydrogen
SMILESCc1cccc(-c2ccn(-c3nc(NCCc4ccccn4)cc(N4CCOCC4)n3)n2)c1.Fc1ccc(-c2ccn(-c3cc(N4CCOCC4)nc(OCC4CCCO4)n3)n2)cc1F.[H][H]
InChIInChI=1S/C25H27N7O.C22H23F2N5O3.H2/c1-19-5-4-6-20(17-19)22-9-12-32(30-22)25-28-23(27-11-8-21-7-2-3-10-26-21)18-24(29-25)31-13-15-33-16-14-31;23-17-4-3-15(12-18(17)24)19-5-6-29(27-19)21-13-20(28-7-10-30-11-8-28)25-22(26-21)32-14-16-2-1-9-31-16;/h2-7,9-10,12,17-18H,8,11,13-16H2,1H3,(H,27,28,29);3-6,12-13,16H,1-2,7-11,14H2;1H
InChIKeyQQJUSVOHCHVPHG-UHFFFAOYSA-N
MW887.01 g/mol
LogP6.77
Rot. Bonds13

About 4-[6-[3-(3,4-difluorophenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholine;2-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-yl-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine;molecular hydrogen

4-[6-[3-(3,4-difluorophenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholine;2-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-yl-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine;molecular hydrogen (PubChem CID 156832032) has the molecular formula C47H52F2N12O4 and a molecular weight of 887.01 g/mol. Its IUPAC name is 4-[6-[3-(3,4-difluorophenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholine;2-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-yl-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine;molecular hydrogen.

Molecular Properties

Compound Name4-[6-[3-(3,4-difluorophenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholine;2-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-yl-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine;molecular hydrogen
PubChem CID156832032
Molecular FormulaC47H52F2N12O4
Molecular Weight887.01 g/mol
Exact Mass886.42
IUPAC Name4-[6-[3-(3,4-difluorophenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholine;2-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-yl-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine;molecular hydrogen
SMILESCc1cccc(-c2ccn(-c3nc(NCCc4ccccn4)cc(N4CCOCC4)n3)n2)c1.Fc1ccc(-c2ccn(-c3cc(N4CCOCC4)nc(OCC4CCCO4)n3)n2)cc1F.[H][H]
InChIInChI=1S/C25H27N7O.C22H23F2N5O3.H2/c1-19-5-4-6-20(17-19)22-9-12-32(30-22)25-28-23(27-11-8-21-7-2-3-10-26-21)18-24(29-25)31-13-15-33-16-14-31;23-17-4-3-15(12-18(17)24)19-5-6-29(27-19)21-13-20(28-7-10-30-11-8-28)25-22(26-21)32-14-16-2-1-9-31-16;/h2-7,9-10,12,17-18H,8,11,13-16H2,1H3,(H,27,28,29);3-6,12-13,16H,1-2,7-11,14H2;1H
InChIKeyQQJUSVOHCHVPHG-UHFFFAOYSA-N
XLogP6.77
TPSA155.52 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.01
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze 4-[6-[3-(3,4-difluorophenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholine;2-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-yl-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine;molecular hydrogen with MolForge

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Related Compounds

(3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]morpholine
CID 164032805
3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
CID 58269037
N-[3-methyl-5-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;N-(3-methyl-5-pyridazin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 118126830
2-[3-[[2-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]pyridin-2-yl]-5-methylpyrazol-3-yl]methyl]-5-methylpyrazol-1-yl]-N-(4,4-difluorocyclohexyl)-6-[2-(methoxymethyl)morpholin-4-yl]pyrimidin-4-amine
CID 132206935
4-[6-[3-(3,4-Difluorophenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholine
CID 156832033
bis(1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]morpholin-2-yl]-2-methylpropan-1-amine);2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen
CID 157225758
4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(3-methyl-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methyl-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(6-methyl-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
CID 157335128
3-[3-fluoro-6-[3-(2-methylpropyl)piperidin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]phenyl]methanamine;[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]methanamine
CID 157628474
N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;N-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;N-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine;N-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methyl-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
CID 159795356
N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;N-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;N-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine;N-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 160350461
N-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine
CID 160743408
2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;(2R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;(2R)-2-(trifluoromethyl)oxane;hydrochloride
CID 164961604

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-(3,4-difluorophenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholine;2-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-yl-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine;molecular hydrogen?
The IUPAC name of 4-[6-[3-(3,4-difluorophenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholine;2-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-yl-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine;molecular hydrogen (CID 156832032) is 4-[6-[3-(3,4-difluorophenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholine;2-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-yl-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine;molecular hydrogen.
What is the SMILES notation for 4-[6-[3-(3,4-difluorophenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholine;2-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-yl-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine;molecular hydrogen?
The canonical SMILES for 4-[6-[3-(3,4-difluorophenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholine;2-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-yl-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine;molecular hydrogen is Cc1cccc(-c2ccn(-c3nc(NCCc4ccccn4)cc(N4CCOCC4)n3)n2)c1.Fc1ccc(-c2ccn(-c3cc(N4CCOCC4)nc(OCC4CCCO4)n3)n2)cc1F.[H][H].
What is the InChIKey of 4-[6-[3-(3,4-difluorophenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholine;2-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-yl-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine;molecular hydrogen?
The InChIKey is QQJUSVOHCHVPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O.C22H23F2N5O3.H2/c1-19-5-4-6-20(17-19)22-9-12-32(30-22)25-28-23(27-11-8-21-7-2-3-10-26-21)18-24(29-25)31-13-15-33-16-14-31;23-17-4-3-15(12-18(17)24)19-5-6-29(27-19)21-13-20(28-7-10-30-11-8-28)25-22(26-21)32-14-16-2-1-9-31-16;/h2-7,9-10,12,17-18H,8,11,13-16H2,1H3,(H,27,28,29);3-6,12-13,16H,1-2,7-11,14H2;1H.
What are the key properties of 4-[6-[3-(3,4-difluorophenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholine;2-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-yl-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine;molecular hydrogen?
4-[6-[3-(3,4-difluorophenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholine;2-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-yl-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine;molecular hydrogen has a molecular weight of 887.01 g/mol, XLogP of 6.77, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-(3,4-difluorophenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholine;2-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-yl-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine;molecular hydrogen is sourced from PubChem (CID 156832032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).