4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide

C27H32N8O3 — CID 177309965

IUPAC4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide
SMILESCN1CCN(c2ccc(Nc3nc(Nc4ccc(C(=O)N5CCOCC5)cc4)ncc3C(N)=O)cc2)CC1
InChIInChI=1S/C27H32N8O3/c1-33-10-12-34(13-11-33)22-8-6-20(7-9-22)30-25-23(24(28)36)18-29-27(32-25)31-21-4-2-19(3-5-21)26(37)35-14-16-38-17-15-35/h2-9,18H,10-17H2,1H3,(H2,28,36)(H2,29,30,31,32)
InChIKeyVWEHLWKSBKNVRR-UHFFFAOYSA-N
MW516.61 g/mol
LogP2.29
Rot. Bonds7

About 4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide

4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide (PubChem CID 177309965) has the molecular formula C27H32N8O3 and a molecular weight of 516.61 g/mol. Its IUPAC name is 4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide
PubChem CID177309965
Molecular FormulaC27H32N8O3
Molecular Weight516.61 g/mol
Exact Mass516.26
IUPAC Name4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide
SMILESCN1CCN(c2ccc(Nc3nc(Nc4ccc(C(=O)N5CCOCC5)cc4)ncc3C(N)=O)cc2)CC1
InChIInChI=1S/C27H32N8O3/c1-33-10-12-34(13-11-33)22-8-6-20(7-9-22)30-25-23(24(28)36)18-29-27(32-25)31-21-4-2-19(3-5-21)26(37)35-14-16-38-17-15-35/h2-9,18H,10-17H2,1H3,(H2,28,36)(H2,29,30,31,32)
InChIKeyVWEHLWKSBKNVRR-UHFFFAOYSA-N
XLogP2.29
TPSA128.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961
azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone
CID 109264917
2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride
CID 44526756
2-(4-morpholin-4-ylanilino)-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide;hydrochloride
CID 44561164
4-(methylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 67678363
4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214030
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(1-methylcyclobutyl)amino]pyrimidine-5-carboxamide
CID 66792154
(4-methylpiperazin-1-yl)-[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]methanone
CID 109253781
[5-[4-(4-methylpiperazin-1-yl)anilino]pyrazin-2-yl]-morpholin-4-ylmethanone
CID 109276527
4-[(2-chlorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
CID 44561554
4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid
CID 143285070
3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide
CID 144857846

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide (CID 177309965) is 4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide is CN1CCN(c2ccc(Nc3nc(Nc4ccc(C(=O)N5CCOCC5)cc4)ncc3C(N)=O)cc2)CC1.
What is the InChIKey of 4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide?
The InChIKey is VWEHLWKSBKNVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O3/c1-33-10-12-34(13-11-33)22-8-6-20(7-9-22)30-25-23(24(28)36)18-29-27(32-25)31-21-4-2-19(3-5-21)26(37)35-14-16-38-17-15-35/h2-9,18H,10-17H2,1H3,(H2,28,36)(H2,29,30,31,32).
What are the key properties of 4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide?
4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 516.61 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 177309965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).