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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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).