(2R)-N-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide

C25H29N7O — CID 70315153

IUPAC(2R)-N-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)cc1)[C@H]1CCCN1
InChIInChI=1S/C25H29N7O/c33-24(23-2-1-12-27-23)29-19-5-3-18(4-6-19)22-11-13-28-25(31-22)30-20-7-9-21(10-8-20)32-16-14-26-15-17-32/h3-11,13,23,26-27H,1-2,12,14-17H2,(H,29,33)(H,28,30,31)/t23-/m1/s1
InChIKeyDWGWZZYHPCINPF-HSZRJFAPSA-N
MW443.56 g/mol
LogP2.99
Rot. Bonds6

About (2R)-N-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide

(2R)-N-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 70315153) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is (2R)-N-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID70315153
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name(2R)-N-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)cc1)[C@H]1CCCN1
InChIInChI=1S/C25H29N7O/c33-24(23-2-1-12-27-23)29-19-5-3-18(4-6-19)22-11-13-28-25(31-22)30-20-7-9-21(10-8-20)32-16-14-26-15-17-32/h3-11,13,23,26-27H,1-2,12,14-17H2,(H,29,33)(H,28,30,31)/t23-/m1/s1
InChIKeyDWGWZZYHPCINPF-HSZRJFAPSA-N
XLogP2.99
TPSA94.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[4-[2-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 90966040
N-[4-[2-[4-[4-(pyrrolidin-2-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69023246
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-(3-chloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69024259
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
N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclohexanecarboxamide
CID 159909500
(2R)-1-[4-[2-[4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69023562
(2R)-N-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2-carboxamide
CID 93029701
(2R)-N-[4-(azepan-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 103813730
N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide
CID 60710547
(2R)-1-tert-butyl-2-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidin-1-ium-1-carboxylic acid
CID 87724908
(2S)-2-hydroxy-N-[4-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]propanamide
CID 70313966

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide (CID 70315153) is (2R)-N-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)cc1)[C@H]1CCCN1.
What is the InChIKey of (2R)-N-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is DWGWZZYHPCINPF-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H29N7O/c33-24(23-2-1-12-27-23)29-19-5-3-18(4-6-19)22-11-13-28-25(31-22)30-20-7-9-21(10-8-20)32-16-14-26-15-17-32/h3-11,13,23,26-27H,1-2,12,14-17H2,(H,29,33)(H,28,30,31)/t23-/m1/s1.
What are the key properties of (2R)-N-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
(2R)-N-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 443.56 g/mol, XLogP of 2.99, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70315153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).