methyl 4-[[1-[5-[(2-anilinopyrimidine-4-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate

C30H30N6O4 — CID 56839505

IUPACmethyl 4-[[1-[5-[(2-anilinopyrimidine-4-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCC2CCN(c3ccc(NC(=O)c4ccnc(Nc5ccccc5)n4)cn3)CC2)cc1
InChIInChI=1S/C30H30N6O4/c1-39-29(38)22-7-10-25(11-8-22)40-20-21-14-17-36(18-15-21)27-12-9-24(19-32-27)33-28(37)26-13-16-31-30(35-26)34-23-5-3-2-4-6-23/h2-13,16,19,21H,14-15,17-18,20H2,1H3,(H,33,37)(H,31,34,35)
InChIKeyQUUDSZXBVJDJRK-UHFFFAOYSA-N
MW538.61 g/mol
LogP4.95
Rot. Bonds9

About methyl 4-[[1-[5-[(2-anilinopyrimidine-4-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate

methyl 4-[[1-[5-[(2-anilinopyrimidine-4-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate (PubChem CID 56839505) has the molecular formula C30H30N6O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is methyl 4-[[1-[5-[(2-anilinopyrimidine-4-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[5-[(2-anilinopyrimidine-4-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate
PubChem CID56839505
Molecular FormulaC30H30N6O4
Molecular Weight538.61 g/mol
Exact Mass538.23
IUPAC Namemethyl 4-[[1-[5-[(2-anilinopyrimidine-4-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCC2CCN(c3ccc(NC(=O)c4ccnc(Nc5ccccc5)n4)cn3)CC2)cc1
InChIInChI=1S/C30H30N6O4/c1-39-29(38)22-7-10-25(11-8-22)40-20-21-14-17-36(18-15-21)27-12-9-24(19-32-27)33-28(37)26-13-16-31-30(35-26)34-23-5-3-2-4-6-23/h2-13,16,19,21H,14-15,17-18,20H2,1H3,(H,33,37)(H,31,34,35)
InChIKeyQUUDSZXBVJDJRK-UHFFFAOYSA-N
XLogP4.95
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[1-[5-[(2-anilinopyrimidine-4-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[1-(5-methoxy-2-pyridinyl)piperidin-4-yl]methoxy]benzoate
CID 90086503
2-anilino-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4-carboxamide
CID 109313461
methyl 4-[[2-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109317806
methyl 3-[[4-[(4-ethoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317891
N-phenyl-2-(4-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109313546
methyl 3-[(1-pyridin-2-ylpiperidin-4-yl)methoxy]benzoate
CID 90086497
methyl 3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]benzoate
CID 71077920
3-[[1-[5-[(2-benzylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 56839514
methyl 4-[[4-[(2,6-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109318359
methyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate
CID 112886492
2-(4-acetamidoanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313556
2-(3-methoxyanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313540

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[5-[(2-anilinopyrimidine-4-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[1-[5-[(2-anilinopyrimidine-4-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate (CID 56839505) is methyl 4-[[1-[5-[(2-anilinopyrimidine-4-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[1-[5-[(2-anilinopyrimidine-4-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[1-[5-[(2-anilinopyrimidine-4-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate is COC(=O)c1ccc(OCC2CCN(c3ccc(NC(=O)c4ccnc(Nc5ccccc5)n4)cn3)CC2)cc1.
What is the InChIKey of methyl 4-[[1-[5-[(2-anilinopyrimidine-4-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate?
The InChIKey is QUUDSZXBVJDJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4/c1-39-29(38)22-7-10-25(11-8-22)40-20-21-14-17-36(18-15-21)27-12-9-24(19-32-27)33-28(37)26-13-16-31-30(35-26)34-23-5-3-2-4-6-23/h2-13,16,19,21H,14-15,17-18,20H2,1H3,(H,33,37)(H,31,34,35).
What are the key properties of methyl 4-[[1-[5-[(2-anilinopyrimidine-4-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate?
methyl 4-[[1-[5-[(2-anilinopyrimidine-4-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate has a molecular weight of 538.61 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[5-[(2-anilinopyrimidine-4-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate is sourced from PubChem (CID 56839505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).