methyl 1-[4-[[4-(cyclopentylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate

C26H31N5O3 — CID 59362214

IUPACmethyl 1-[4-[[4-(cyclopentylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(Nc3nc(NC4CCCC4)cc(-c4c(C)noc4C)n3)cc2)CCC1
InChIInChI=1S/C26H31N5O3/c1-16-23(17(2)34-31-16)21-15-22(27-19-7-4-5-8-19)30-25(29-21)28-20-11-9-18(10-12-20)26(13-6-14-26)24(32)33-3/h9-12,15,19H,4-8,13-14H2,1-3H3,(H2,27,28,29,30)
InChIKeyKVXVLMSREIUYQH-UHFFFAOYSA-N
MW461.57 g/mol
LogP5.44
Rot. Bonds7

About methyl 1-[4-[[4-(cyclopentylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate

methyl 1-[4-[[4-(cyclopentylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate (PubChem CID 59362214) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is methyl 1-[4-[[4-(cyclopentylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[[4-(cyclopentylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate
PubChem CID59362214
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Namemethyl 1-[4-[[4-(cyclopentylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(Nc3nc(NC4CCCC4)cc(-c4c(C)noc4C)n3)cc2)CCC1
InChIInChI=1S/C26H31N5O3/c1-16-23(17(2)34-31-16)21-15-22(27-19-7-4-5-8-19)30-25(29-21)28-20-11-9-18(10-12-20)26(13-6-14-26)24(32)33-3/h9-12,15,19H,4-8,13-14H2,1-3H3,(H2,27,28,29,30)
InChIKeyKVXVLMSREIUYQH-UHFFFAOYSA-N
XLogP5.44
TPSA102.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 1-[4-[[4-(cyclopentylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)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-(cyclopentylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[4-[[4-(cyclopentylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate (CID 59362214) is methyl 1-[4-[[4-(cyclopentylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[[4-(cyclopentylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[[4-(cyclopentylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate is COC(=O)C1(c2ccc(Nc3nc(NC4CCCC4)cc(-c4c(C)noc4C)n3)cc2)CCC1.
What is the InChIKey of methyl 1-[4-[[4-(cyclopentylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate?
The InChIKey is KVXVLMSREIUYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-16-23(17(2)34-31-16)21-15-22(27-19-7-4-5-8-19)30-25(29-21)28-20-11-9-18(10-12-20)26(13-6-14-26)24(32)33-3/h9-12,15,19H,4-8,13-14H2,1-3H3,(H2,27,28,29,30).
What are the key properties of methyl 1-[4-[[4-(cyclopentylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate?
methyl 1-[4-[[4-(cyclopentylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate has a molecular weight of 461.57 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[[4-(cyclopentylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 59362214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).