methyl 1-[4-[[4-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate

C24H28N6O3 — CID 59362265

IUPACmethyl 1-[4-[[4-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(Nc3nc(-c4cnn(C)c4)cc(N4CCOCC4)n3)cc2)CCC1
InChIInChI=1S/C24H28N6O3/c1-29-16-17(15-25-29)20-14-21(30-10-12-33-13-11-30)28-23(27-20)26-19-6-4-18(5-7-19)24(8-3-9-24)22(31)32-2/h4-7,14-16H,3,8-13H2,1-2H3,(H,26,27,28)
InChIKeyLQFUXWPCUNQRNX-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.05
Rot. Bonds6

About methyl 1-[4-[[4-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate

methyl 1-[4-[[4-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate (PubChem CID 59362265) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is methyl 1-[4-[[4-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[[4-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate
PubChem CID59362265
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Namemethyl 1-[4-[[4-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(Nc3nc(-c4cnn(C)c4)cc(N4CCOCC4)n3)cc2)CCC1
InChIInChI=1S/C24H28N6O3/c1-29-16-17(15-25-29)20-14-21(30-10-12-33-13-11-30)28-23(27-20)26-19-6-4-18(5-7-19)24(8-3-9-24)22(31)32-2/h4-7,14-16H,3,8-13H2,1-2H3,(H,26,27,28)
InChIKeyLQFUXWPCUNQRNX-UHFFFAOYSA-N
XLogP3.05
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 1-[4-[[4-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate with MolForge

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Related Compounds

methyl 1-[4-[[4-(methylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate
CID 59362220
N-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-amine
CID 112936317
methyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate
CID 112886492
5-fluoro-4-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 117078807
3-cyclopentyl-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]propanamide
CID 18566688
3,4-dimethoxy-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 44826867
N-(4-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-amine
CID 112936319
methyl 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]benzoate
CID 112912186
N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]oxane-4-carboxamide
CID 122288097
methyl 1-[4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate
CID 137463944
methyl 3-[(4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate
CID 112934184
methyl 1-[4-[[2-(4-pyrrolidin-1-ylsulfonylanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylate
CID 59362894

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[[4-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[4-[[4-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate (CID 59362265) is methyl 1-[4-[[4-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[[4-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[[4-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate is COC(=O)C1(c2ccc(Nc3nc(-c4cnn(C)c4)cc(N4CCOCC4)n3)cc2)CCC1.
What is the InChIKey of methyl 1-[4-[[4-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate?
The InChIKey is LQFUXWPCUNQRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-29-16-17(15-25-29)20-14-21(30-10-12-33-13-11-30)28-23(27-20)26-19-6-4-18(5-7-19)24(8-3-9-24)22(31)32-2/h4-7,14-16H,3,8-13H2,1-2H3,(H,26,27,28).
What are the key properties of methyl 1-[4-[[4-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate?
methyl 1-[4-[[4-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate has a molecular weight of 448.53 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[[4-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 59362265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).