(2R)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-propan-2-ylpyrrolidin-1-ium-2-carboxamide

C28H35N6O2+ — CID 87660712

IUPAC(2R)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-propan-2-ylpyrrolidin-1-ium-2-carboxamide
SMILESCC(C)[N+]1(c2ccc(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)cc2)CCC[C@@H]1C(N)=O
InChIInChI=1S/C28H34N6O2/c1-20(2)34(17-3-4-26(34)27(29)35)24-11-5-21(6-12-24)25-13-14-30-28(32-25)31-22-7-9-23(10-8-22)33-15-18-36-19-16-33/h5-14,20,26H,3-4,15-19H2,1-2H3,(H2-,29,30,31,32,35)/p+1/t26-,34?/m1/s1
InChIKeyQOOFIIBPCBZTKU-URAFEBPUSA-O
MW487.63 g/mol
LogP4.09
Rot. Bonds7

About (2R)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-propan-2-ylpyrrolidin-1-ium-2-carboxamide

(2R)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-propan-2-ylpyrrolidin-1-ium-2-carboxamide (PubChem CID 87660712) has the molecular formula C28H35N6O2+ and a molecular weight of 487.63 g/mol. Its IUPAC name is (2R)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-propan-2-ylpyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-propan-2-ylpyrrolidin-1-ium-2-carboxamide
PubChem CID87660712
Molecular FormulaC28H35N6O2+
Molecular Weight487.63 g/mol
Exact Mass487.28
IUPAC Name(2R)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-propan-2-ylpyrrolidin-1-ium-2-carboxamide
SMILESCC(C)[N+]1(c2ccc(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)cc2)CCC[C@@H]1C(N)=O
InChIInChI=1S/C28H34N6O2/c1-20(2)34(17-3-4-26(34)27(29)35)24-11-5-21(6-12-24)25-13-14-30-28(32-25)31-22-7-9-23(10-8-22)33-15-18-36-19-16-33/h5-14,20,26H,3-4,15-19H2,1-2H3,(H2-,29,30,31,32,35)/p+1/t26-,34?/m1/s1
InChIKeyQOOFIIBPCBZTKU-URAFEBPUSA-O
XLogP4.09
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-tert-butyl-2-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidin-1-ium-1-carboxylic acid
CID 87724908
(2R)-2-amino-3-hydroxy-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]butanamide
CID 69022530
2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 154271986
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclohexanecarboxamide
CID 159909500
(2R)-2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]butanediamide
CID 69021858
2-cyclopropyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethanone
CID 157060692
(2R)-1-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69022773
(2R)-2-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-5-oxopyrrolidine-1-carboxamide
CID 91571581
(2R)-1-[4-[2-[4-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69023726
2-cyano-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25060146
(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)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-propan-2-ylpyrrolidin-1-ium-2-carboxamide?
The IUPAC name of (2R)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-propan-2-ylpyrrolidin-1-ium-2-carboxamide (CID 87660712) is (2R)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-propan-2-ylpyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for (2R)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-propan-2-ylpyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for (2R)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-propan-2-ylpyrrolidin-1-ium-2-carboxamide is CC(C)[N+]1(c2ccc(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)cc2)CCC[C@@H]1C(N)=O.
What is the InChIKey of (2R)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-propan-2-ylpyrrolidin-1-ium-2-carboxamide?
The InChIKey is QOOFIIBPCBZTKU-URAFEBPUSA-O. The full InChI is InChI=1S/C28H34N6O2/c1-20(2)34(17-3-4-26(34)27(29)35)24-11-5-21(6-12-24)25-13-14-30-28(32-25)31-22-7-9-23(10-8-22)33-15-18-36-19-16-33/h5-14,20,26H,3-4,15-19H2,1-2H3,(H2-,29,30,31,32,35)/p+1/t26-,34?/m1/s1.
What are the key properties of (2R)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-propan-2-ylpyrrolidin-1-ium-2-carboxamide?
(2R)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-propan-2-ylpyrrolidin-1-ium-2-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-propan-2-ylpyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87660712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).