N-[2-[2-[4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanamide

C29H35N7O2 — CID 69110320

IUPACN-[2-[2-[4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccccc1-c1ccnc(Nc2ccc(N3CCN(C(=O)C4CCCN4)CC3)cc2)n1
InChIInChI=1S/C29H35N7O2/c1-2-6-27(37)33-24-8-4-3-7-23(24)25-14-16-31-29(34-25)32-21-10-12-22(13-11-21)35-17-19-36(20-18-35)28(38)26-9-5-15-30-26/h3-4,7-8,10-14,16,26,30H,2,5-6,9,15,17-20H2,1H3,(H,33,37)(H,31,32,34)
InChIKeyXGMXXIGTGRACKC-UHFFFAOYSA-N
MW513.65 g/mol
LogP4.03
Rot. Bonds8

About N-[2-[2-[4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanamide

N-[2-[2-[4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanamide (PubChem CID 69110320) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is N-[2-[2-[4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanamide.

Molecular Properties

Compound NameN-[2-[2-[4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanamide
PubChem CID69110320
Molecular FormulaC29H35N7O2
Molecular Weight513.65 g/mol
Exact Mass513.29
IUPAC NameN-[2-[2-[4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccccc1-c1ccnc(Nc2ccc(N3CCN(C(=O)C4CCCN4)CC3)cc2)n1
InChIInChI=1S/C29H35N7O2/c1-2-6-27(37)33-24-8-4-3-7-23(24)25-14-16-31-29(34-25)32-21-10-12-22(13-11-21)35-17-19-36(20-18-35)28(38)26-9-5-15-30-26/h3-4,7-8,10-14,16,26,30H,2,5-6,9,15,17-20H2,1H3,(H,33,37)(H,31,32,34)
InChIKeyXGMXXIGTGRACKC-UHFFFAOYSA-N
XLogP4.03
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[2-[4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanamide 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

(2R)-1-[4-[2-[4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69023562
(2S)-N-[4-[2-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 90966040
(2R)-N-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 70315153
N-[4-[2-[4-[4-(pyrrolidin-2-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69023246
acetylene;[4-[4-[[4-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone;N-methylacetamide
CID 143520981
N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69023314
N-[4-[2-[4-[4-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69021917
1-[4-[4-[[4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 11597077
N'-[4-[2-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]-N-[4-[2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanediamide
CID 91054765
1-[4-[4-[[4-(2,4-dimethyl-1H-pyrrol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 24762610
[4-[3-[(5-fluoro-4-indol-1-ylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 139391247
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(5-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
CID 141081134

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanamide?
The IUPAC name of N-[2-[2-[4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanamide (CID 69110320) is N-[2-[2-[4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanamide.
What is the SMILES notation for N-[2-[2-[4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanamide?
The canonical SMILES for N-[2-[2-[4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanamide is CCCC(=O)Nc1ccccc1-c1ccnc(Nc2ccc(N3CCN(C(=O)C4CCCN4)CC3)cc2)n1.
What is the InChIKey of N-[2-[2-[4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanamide?
The InChIKey is XGMXXIGTGRACKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-2-6-27(37)33-24-8-4-3-7-23(24)25-14-16-31-29(34-25)32-21-10-12-22(13-11-21)35-17-19-36(20-18-35)28(38)26-9-5-15-30-26/h3-4,7-8,10-14,16,26,30H,2,5-6,9,15,17-20H2,1H3,(H,33,37)(H,31,32,34).
What are the key properties of N-[2-[2-[4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanamide?
N-[2-[2-[4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanamide has a molecular weight of 513.65 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanamide is sourced from PubChem (CID 69110320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).