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

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

4-[4-(4-acetylpiperazin-1-yl)-2-methoxy-6-methylanilino]-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 155139197) has the molecular formula C30H38N10O4 and a molecular weight of 602.70 g/mol. Its IUPAC name is 4-[4-(4-acetylpiperazin-1-yl)-2-methoxy-6-methylanilino]-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name	4-[4-(4-acetylpiperazin-1-yl)-2-methoxy-6-methylanilino]-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
PubChem CID	155139197
Molecular Formula	C30H38N10O4
Molecular Weight	602.70 g/mol
Exact Mass	602.31
IUPAC Name	4-[4-(4-acetylpiperazin-1-yl)-2-methoxy-6-methylanilino]-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
SMILES	C=CC(=O)N1CCC[C@@H](n2cc(Nc3ncc(C(N)=O)c(Nc4c(C)cc(N5CCN(C(C)=O)CC5)cc4OC)n3)cn2)C1
InChI	InChI=1S/C30H38N10O4/c1-5-26(42)39-8-6-7-22(18-39)40-17-21(15-33-40)34-30-32-16-24(28(31)43)29(36-30)35-27-19(2)13-23(14-25(27)44-4)38-11-9-37(10-12-38)20(3)41/h5,13-17,22H,1,6-12,18H2,2-4H3,(H2,31,43)(H2,32,34,35,36)/t22-/m1/s1
InChIKey	OSJTYXXAEVRPQD-JOCHJYFZSA-N
XLogP	2.59
TPSA	163.84 Å²
H-Bond Donors	3
H-Bond Acceptors	11
Rotatable Bonds	9
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.70
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
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-(4-acetylpiperazin-1-yl)-2-methoxy-6-methylanilino]-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide?

The IUPAC name of 4-[4-(4-acetylpiperazin-1-yl)-2-methoxy-6-methylanilino]-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide (CID 155139197) is 4-[4-(4-acetylpiperazin-1-yl)-2-methoxy-6-methylanilino]-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[4-(4-acetylpiperazin-1-yl)-2-methoxy-6-methylanilino]-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-[4-(4-acetylpiperazin-1-yl)-2-methoxy-6-methylanilino]-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide is C=CC(=O)N1CCC[C@@H](n2cc(Nc3ncc(C(N)=O)c(Nc4c(C)cc(N5CCN(C(C)=O)CC5)cc4OC)n3)cn2)C1.

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

The InChIKey is OSJTYXXAEVRPQD-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H38N10O4/c1-5-26(42)39-8-6-7-22(18-39)40-17-21(15-33-40)34-30-32-16-24(28(31)43)29(36-30)35-27-19(2)13-23(14-25(27)44-4)38-11-9-37(10-12-38)20(3)41/h5,13-17,22H,1,6-12,18H2,2-4H3,(H2,31,43)(H2,32,34,35,36)/t22-/m1/s1.

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

4-[4-(4-acetylpiperazin-1-yl)-2-methoxy-6-methylanilino]-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 602.70 g/mol, XLogP of 2.59, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-acetylpiperazin-1-yl)-2-methoxy-6-methylanilino]-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155139197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).