4-[4-[3-(dimethylamino)propylcarbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide

C30H40N10O4 — CID 175056138

IUPAC4-[4-[3-(dimethylamino)propylcarbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CCCC(n2cc(Nc3ncc(C(N)=O)c(Nc4c(C)cc(C(=O)NCCCN(C)C)cc4OC)n3)cn2)C1
InChIInChI=1S/C30H40N10O4/c1-6-25(41)39-12-7-9-22(18-39)40-17-21(15-34-40)35-30-33-16-23(27(31)42)28(37-30)36-26-19(2)13-20(14-24(26)44-5)29(43)32-10-8-11-38(3)4/h6,13-17,22H,1,7-12,18H2,2-5H3,(H2,31,42)(H,32,43)(H2,33,35,36,37)
InChIKeyDSCAKQKFDQDTQM-UHFFFAOYSA-N
MW604.72 g/mol
LogP2.61
Rot. Bonds13

About 4-[4-[3-(dimethylamino)propylcarbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide

4-[4-[3-(dimethylamino)propylcarbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 175056138) has the molecular formula C30H40N10O4 and a molecular weight of 604.72 g/mol. Its IUPAC name is 4-[4-[3-(dimethylamino)propylcarbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[4-[3-(dimethylamino)propylcarbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
PubChem CID175056138
Molecular FormulaC30H40N10O4
Molecular Weight604.72 g/mol
Exact Mass604.32
IUPAC Name4-[4-[3-(dimethylamino)propylcarbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CCCC(n2cc(Nc3ncc(C(N)=O)c(Nc4c(C)cc(C(=O)NCCCN(C)C)cc4OC)n3)cn2)C1
InChIInChI=1S/C30H40N10O4/c1-6-25(41)39-12-7-9-22(18-39)40-17-21(15-34-40)35-30-33-16-23(27(31)42)28(37-30)36-26-19(2)13-20(14-24(26)44-5)29(43)32-10-8-11-38(3)4/h6,13-17,22H,1,7-12,18H2,2-5H3,(H2,31,42)(H,32,43)(H2,33,35,36,37)
InChIKeyDSCAKQKFDQDTQM-UHFFFAOYSA-N
XLogP2.61
TPSA172.63 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.72
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(dimethylamino)propylcarbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[4-[3-(dimethylamino)propylcarbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide (CID 175056138) is 4-[4-[3-(dimethylamino)propylcarbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[4-[3-(dimethylamino)propylcarbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[4-[3-(dimethylamino)propylcarbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide is C=CC(=O)N1CCCC(n2cc(Nc3ncc(C(N)=O)c(Nc4c(C)cc(C(=O)NCCCN(C)C)cc4OC)n3)cn2)C1.
What is the InChIKey of 4-[4-[3-(dimethylamino)propylcarbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is DSCAKQKFDQDTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N10O4/c1-6-25(41)39-12-7-9-22(18-39)40-17-21(15-34-40)35-30-33-16-23(27(31)42)28(37-30)36-26-19(2)13-20(14-24(26)44-5)29(43)32-10-8-11-38(3)4/h6,13-17,22H,1,7-12,18H2,2-5H3,(H2,31,42)(H,32,43)(H2,33,35,36,37).
What are the key properties of 4-[4-[3-(dimethylamino)propylcarbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
4-[4-[3-(dimethylamino)propylcarbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 604.72 g/mol, XLogP of 2.61, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(dimethylamino)propylcarbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 175056138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).