(2R)-2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]butanediamide

C24H27N7O3 — CID 69021858

IUPAC(2R)-2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]butanediamide
SMILESNC(=O)C[C@@H](Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C(N)=O
InChIInChI=1S/C24H27N7O3/c25-22(32)15-21(23(26)33)28-17-3-1-16(2-4-17)20-9-10-27-24(30-20)29-18-5-7-19(8-6-18)31-11-13-34-14-12-31/h1-10,21,28H,11-15H2,(H2,25,32)(H2,26,33)(H,27,29,30)/t21-/m1/s1
InChIKeyIBPSBFNONSNOTI-OAQYLSRUSA-N
MW461.53 g/mol
LogP1.87
Rot. Bonds9

About (2R)-2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]butanediamide

(2R)-2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]butanediamide (PubChem CID 69021858) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is (2R)-2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]butanediamide.

Molecular Properties

Compound Name(2R)-2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]butanediamide
PubChem CID69021858
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name(2R)-2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]butanediamide
SMILESNC(=O)C[C@@H](Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C(N)=O
InChIInChI=1S/C24H27N7O3/c25-22(32)15-21(23(26)33)28-17-3-1-16(2-4-17)20-9-10-27-24(30-20)29-18-5-7-19(8-6-18)31-11-13-34-14-12-31/h1-10,21,28H,11-15H2,(H2,25,32)(H2,26,33)(H,27,29,30)/t21-/m1/s1
InChIKeyIBPSBFNONSNOTI-OAQYLSRUSA-N
XLogP1.87
TPSA148.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
(2R)-2-amino-3-hydroxy-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]butanamide
CID 69022530
2-cyano-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25060146
2-cyclopropyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethanone
CID 157060692
(2S)-2-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]anilino]-3-methylbutanamide
CID 91342361
N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclohexanecarboxamide
CID 159909500
[[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]carbamic acid
CID 174579818
N-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 90875242
(2R)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-propan-2-ylpyrrolidin-1-ium-2-carboxamide
CID 87660712
N-(aminomethyl)-2-methoxy-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 70864466
2-[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethylideneamino]acetonitrile
CID 123631731

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]butanediamide?
The IUPAC name of (2R)-2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]butanediamide (CID 69021858) is (2R)-2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]butanediamide.
What is the SMILES notation for (2R)-2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]butanediamide?
The canonical SMILES for (2R)-2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]butanediamide is NC(=O)C[C@@H](Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C(N)=O.
What is the InChIKey of (2R)-2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]butanediamide?
The InChIKey is IBPSBFNONSNOTI-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27N7O3/c25-22(32)15-21(23(26)33)28-17-3-1-16(2-4-17)20-9-10-27-24(30-20)29-18-5-7-19(8-6-18)31-11-13-34-14-12-31/h1-10,21,28H,11-15H2,(H2,25,32)(H2,26,33)(H,27,29,30)/t21-/m1/s1.
What are the key properties of (2R)-2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]butanediamide?
(2R)-2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]butanediamide has a molecular weight of 461.53 g/mol, XLogP of 1.87, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]butanediamide is sourced from PubChem (CID 69021858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).