(2R)-1-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide

C26H30N6O2 — CID 69022773

IUPAC(2R)-1-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCc1cc(Nc2nccc(-c3ccc(N4CCC[C@@H]4C(N)=O)cc3)n2)ccc1N1CCOCC1
InChIInChI=1S/C26H30N6O2/c1-18-17-20(6-9-23(18)31-13-15-34-16-14-31)29-26-28-11-10-22(30-26)19-4-7-21(8-5-19)32-12-2-3-24(32)25(27)33/h4-11,17,24H,2-3,12-16H2,1H3,(H2,27,33)(H,28,29,30)/t24-/m1/s1
InChIKeyZXTNUEXVACEEFV-XMMPIXPASA-N
MW458.57 g/mol
LogP3.49
Rot. Bonds6

About (2R)-1-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide

(2R)-1-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 69022773) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is (2R)-1-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID69022773
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name(2R)-1-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCc1cc(Nc2nccc(-c3ccc(N4CCC[C@@H]4C(N)=O)cc3)n2)ccc1N1CCOCC1
InChIInChI=1S/C26H30N6O2/c1-18-17-20(6-9-23(18)31-13-15-34-16-14-31)29-26-28-11-10-22(30-26)19-4-7-21(8-5-19)32-12-2-3-24(32)25(27)33/h4-11,17,24H,2-3,12-16H2,1H3,(H2,27,33)(H,28,29,30)/t24-/m1/s1
InChIKeyZXTNUEXVACEEFV-XMMPIXPASA-N
XLogP3.49
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.49
H-Bond Donors ≤ 52
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 (2R)-1-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide (CID 69022773) is (2R)-1-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide is Cc1cc(Nc2nccc(-c3ccc(N4CCC[C@@H]4C(N)=O)cc3)n2)ccc1N1CCOCC1.
What is the InChIKey of (2R)-1-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is ZXTNUEXVACEEFV-XMMPIXPASA-N. The full InChI is InChI=1S/C26H30N6O2/c1-18-17-20(6-9-23(18)31-13-15-34-16-14-31)29-26-28-11-10-22(30-26)19-4-7-21(8-5-19)32-12-2-3-24(32)25(27)33/h4-11,17,24H,2-3,12-16H2,1H3,(H2,27,33)(H,28,29,30)/t24-/m1/s1.
What are the key properties of (2R)-1-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
(2R)-1-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 458.57 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 69022773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).