methyl 1-[4-[[4-(dicyclopropylmethylamino)-6-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate

C29H31FN4O2 — CID 46185501

IUPACmethyl 1-[4-[[4-(dicyclopropylmethylamino)-6-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(Nc3nc(NC(C4CC4)C4CC4)cc(-c4ccc(F)cc4)n3)cc2)CCC1
InChIInChI=1S/C29H31FN4O2/c1-36-27(35)29(15-2-16-29)21-9-13-23(14-10-21)31-28-32-24(18-7-11-22(30)12-8-18)17-25(34-28)33-26(19-3-4-19)20-5-6-20/h7-14,17,19-20,26H,2-6,15-16H2,1H3,(H2,31,32,33,34)
InChIKeyCTFIZTBAMUUNPL-UHFFFAOYSA-N
MW486.59 g/mol
LogP6.22
Rot. Bonds9

About methyl 1-[4-[[4-(dicyclopropylmethylamino)-6-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate

methyl 1-[4-[[4-(dicyclopropylmethylamino)-6-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate (PubChem CID 46185501) has the molecular formula C29H31FN4O2 and a molecular weight of 486.59 g/mol. Its IUPAC name is methyl 1-[4-[[4-(dicyclopropylmethylamino)-6-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[[4-(dicyclopropylmethylamino)-6-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate
PubChem CID46185501
Molecular FormulaC29H31FN4O2
Molecular Weight486.59 g/mol
Exact Mass486.24
IUPAC Namemethyl 1-[4-[[4-(dicyclopropylmethylamino)-6-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(Nc3nc(NC(C4CC4)C4CC4)cc(-c4ccc(F)cc4)n3)cc2)CCC1
InChIInChI=1S/C29H31FN4O2/c1-36-27(35)29(15-2-16-29)21-9-13-23(14-10-21)31-28-32-24(18-7-11-22(30)12-8-18)17-25(34-28)33-26(19-3-4-19)20-5-6-20/h7-14,17,19-20,26H,2-6,15-16H2,1H3,(H2,31,32,33,34)
InChIKeyCTFIZTBAMUUNPL-UHFFFAOYSA-N
XLogP6.22
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 1-[4-[[4-(dicyclopropylmethylamino)-6-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate with MolForge

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Related Compounds

2-{3-[6-(2,2-Difluoro-2-phenyl-ethylamino)-2-methoxy-pyrimidin-4-yl]-phenyl}-2-methyl-propionic acid
CID 53321679
methyl 2-methyl-2-[4-({2-(1-methylethyl)-7-[3-(trifluoromethyl)pyridin-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}amino)phenyl]propanoate
CID 24784681
1-[2-[2-[2-(4-Piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclobutane-1-carboxylic acid
CID 122362925
2-(4-(5-Allyl-6-methyl-2-phenylpyrimidin-4-ylamino)phenyl)acetic acid
CID 54586014
Methyl 2-(3-((2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl)methyl)phenyl)acetate
CID 42613072
Methyl 2-(4-((2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl)methyl)-3-fluorophenyl)acetate
CID 42613074
Methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
CID 42613235
Methyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate
CID 42613316
Methyl 2-(3-((3-(2-Amino-4-methyl-6-(pentylamino)pyrimidin-5-yl)propylamino)methyl)phenyl)acetate
CID 42613957
Methyl 2-(4-((3-(2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl)propylamino)methyl)phenyl)acetate
CID 42613958
Methyl 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylate
CID 118724819
Ethyl 2-[4-[[6-[4-(dimethylamino)phenyl]pyrimidin-4-yl]amino]phenyl]acetate
CID 172437892

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[[4-(dicyclopropylmethylamino)-6-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[4-[[4-(dicyclopropylmethylamino)-6-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate (CID 46185501) is methyl 1-[4-[[4-(dicyclopropylmethylamino)-6-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[[4-(dicyclopropylmethylamino)-6-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[[4-(dicyclopropylmethylamino)-6-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate is COC(=O)C1(c2ccc(Nc3nc(NC(C4CC4)C4CC4)cc(-c4ccc(F)cc4)n3)cc2)CCC1.
What is the InChIKey of methyl 1-[4-[[4-(dicyclopropylmethylamino)-6-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate?
The InChIKey is CTFIZTBAMUUNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O2/c1-36-27(35)29(15-2-16-29)21-9-13-23(14-10-21)31-28-32-24(18-7-11-22(30)12-8-18)17-25(34-28)33-26(19-3-4-19)20-5-6-20/h7-14,17,19-20,26H,2-6,15-16H2,1H3,(H2,31,32,33,34).
What are the key properties of methyl 1-[4-[[4-(dicyclopropylmethylamino)-6-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate?
methyl 1-[4-[[4-(dicyclopropylmethylamino)-6-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate has a molecular weight of 486.59 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[[4-(dicyclopropylmethylamino)-6-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 46185501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).