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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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).