N-[4-[2-(3-chloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide

C25H27ClN6O2 — CID 69024259

IUPACN-[4-[2-(3-chloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(Cl)c3)n2)cc1)C1CCCN1
InChIInChI=1S/C25H27ClN6O2/c26-20-16-19(7-8-23(20)32-12-14-34-15-13-32)30-25-28-11-9-21(31-25)17-3-5-18(6-4-17)29-24(33)22-2-1-10-27-22/h3-9,11,16,22,27H,1-2,10,12-15H2,(H,29,33)(H,28,30,31)
InChIKeyLQRCFIQTXSEXMB-UHFFFAOYSA-N
MW478.98 g/mol
LogP4.07
Rot. Bonds6

About N-[4-[2-(3-chloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide

N-[4-[2-(3-chloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 69024259) has the molecular formula C25H27ClN6O2 and a molecular weight of 478.98 g/mol. Its IUPAC name is N-[4-[2-(3-chloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(3-chloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID69024259
Molecular FormulaC25H27ClN6O2
Molecular Weight478.98 g/mol
Exact Mass478.19
IUPAC NameN-[4-[2-(3-chloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(Cl)c3)n2)cc1)C1CCCN1
InChIInChI=1S/C25H27ClN6O2/c26-20-16-19(7-8-23(20)32-12-14-34-15-13-32)30-25-28-11-9-21(31-25)17-3-5-18(6-4-17)29-24(33)22-2-1-10-27-22/h3-9,11,16,22,27H,1-2,10,12-15H2,(H,29,33)(H,28,30,31)
InChIKeyLQRCFIQTXSEXMB-UHFFFAOYSA-N
XLogP4.07
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 54.07
H-Bond Donors ≤ 53
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

(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
(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-[(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
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-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide
CID 60710547
N-(3-chloro-4-morpholin-4-ylphenyl)-4-(2,4-dimethyl-1H-pyrrol-3-yl)pyrimidin-2-amine
CID 24762454
(2R)-1-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69022773
(2S)-2-amino-3-methoxy-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]propanamide;(2R)-N-[4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyridine-4-carboxamide;N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-2-pyridin-3-ylacetamide;(2R)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 159815953
N-[3-chloro-4-(morpholine-4-carbonyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119283310
N-[4-[2-(3-bromo-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid
CID 161408755

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-chloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[4-[2-(3-chloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide (CID 69024259) is N-[4-[2-(3-chloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[4-[2-(3-chloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[4-[2-(3-chloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(Cl)c3)n2)cc1)C1CCCN1.
What is the InChIKey of N-[4-[2-(3-chloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is LQRCFIQTXSEXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O2/c26-20-16-19(7-8-23(20)32-12-14-34-15-13-32)30-25-28-11-9-21(31-25)17-3-5-18(6-4-17)29-24(33)22-2-1-10-27-22/h3-9,11,16,22,27H,1-2,10,12-15H2,(H,29,33)(H,28,30,31).
What are the key properties of N-[4-[2-(3-chloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
N-[4-[2-(3-chloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 478.98 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-chloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 69024259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).