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

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

4-[4-[2-hydroxyethyl(methyl)carbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 175056139) has the molecular formula C28H35N9O5 and a molecular weight of 577.65 g/mol. Its IUPAC name is 4-[4-[2-hydroxyethyl(methyl)carbamoyl]-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-hydroxyethyl(methyl)carbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
PubChem CID	175056139
Molecular Formula	C28H35N9O5
Molecular Weight	577.65 g/mol
Exact Mass	577.28
IUPAC Name	4-[4-[2-hydroxyethyl(methyl)carbamoyl]-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)N(C)CCO)cc4OC)n3)cn2)C1
InChI	InChI=1S/C28H35N9O5/c1-5-23(39)36-8-6-7-20(16-36)37-15-19(13-31-37)32-28-30-14-21(25(29)40)26(34-28)33-24-17(2)11-18(12-22(24)42-4)27(41)35(3)9-10-38/h5,11-15,20,38H,1,6-10,16H2,2-4H3,(H2,29,40)(H2,30,32,33,34)
InChIKey	ARFZLPNGOPOJNR-UHFFFAOYSA-N
XLogP	1.99
TPSA	180.83 Å²
H-Bond Donors	4
H-Bond Acceptors	11
Rotatable Bonds	11
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.65
LogP ≤ 5	1.99
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-hydroxyethyl(methyl)carbamoyl]-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-hydroxyethyl(methyl)carbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide (CID 175056139) is 4-[4-[2-hydroxyethyl(methyl)carbamoyl]-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-hydroxyethyl(methyl)carbamoyl]-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-hydroxyethyl(methyl)carbamoyl]-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)N(C)CCO)cc4OC)n3)cn2)C1.

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

The InChIKey is ARFZLPNGOPOJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O5/c1-5-23(39)36-8-6-7-20(16-36)37-15-19(13-31-37)32-28-30-14-21(25(29)40)26(34-28)33-24-17(2)11-18(12-22(24)42-4)27(41)35(3)9-10-38/h5,11-15,20,38H,1,6-10,16H2,2-4H3,(H2,29,40)(H2,30,32,33,34).

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

4-[4-[2-hydroxyethyl(methyl)carbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 577.65 g/mol, XLogP of 1.99, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-hydroxyethyl(methyl)carbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 175056139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).