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

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

4-[4-[2-(dimethylamino)ethylcarbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 175053107) has the molecular formula C29H38N10O4 and a molecular weight of 590.69 g/mol. Its IUPAC name is 4-[4-[2-(dimethylamino)ethylcarbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name	4-[4-[2-(dimethylamino)ethylcarbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
PubChem CID	175053107
Molecular Formula	C29H38N10O4
Molecular Weight	590.69 g/mol
Exact Mass	590.31
IUPAC Name	4-[4-[2-(dimethylamino)ethylcarbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
SMILES	C=CC(=O)N1CCCC(n2cc(Nc3ncc(C(N)=O)c(Nc4c(C)cc(C(=O)NCCN(C)C)cc4OC)n3)cn2)C1
InChI	InChI=1S/C29H38N10O4/c1-6-24(40)38-10-7-8-21(17-38)39-16-20(14-33-39)34-29-32-15-22(26(30)41)27(36-29)35-25-18(2)12-19(13-23(25)43-5)28(42)31-9-11-37(3)4/h6,12-16,21H,1,7-11,17H2,2-5H3,(H2,30,41)(H,31,42)(H2,32,34,35,36)
InChIKey	YUXQIEMCLAEAQJ-UHFFFAOYSA-N
XLogP	2.22
TPSA	172.63 Å²
H-Bond Donors	4
H-Bond Acceptors	11
Rotatable Bonds	12
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.69
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(dimethylamino)ethylcarbamoyl]-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-[2-(dimethylamino)ethylcarbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide (CID 175053107) is 4-[4-[2-(dimethylamino)ethylcarbamoyl]-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-[2-(dimethylamino)ethylcarbamoyl]-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-[2-(dimethylamino)ethylcarbamoyl]-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)NCCN(C)C)cc4OC)n3)cn2)C1.

What is the InChIKey of 4-[4-[2-(dimethylamino)ethylcarbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?

The InChIKey is YUXQIEMCLAEAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N10O4/c1-6-24(40)38-10-7-8-21(17-38)39-16-20(14-33-39)34-29-32-15-22(26(30)41)27(36-29)35-25-18(2)12-19(13-23(25)43-5)28(42)31-9-11-37(3)4/h6,12-16,21H,1,7-11,17H2,2-5H3,(H2,30,41)(H,31,42)(H2,32,34,35,36).

What are the key properties of 4-[4-[2-(dimethylamino)ethylcarbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?

4-[4-[2-(dimethylamino)ethylcarbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 590.69 g/mol, XLogP of 2.22, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(dimethylamino)ethylcarbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 175053107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).