(2S)-2-morpholin-4-yl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-phenylpropanamide

C33H36N6O3 — CID 10460537

IUPAC(2S)-2-morpholin-4-yl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-phenylpropanamide
SMILESO=C(Nc1ccc(-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)cc1)[C@H](Cc1ccccc1)N1CCOCC1
InChIInChI=1S/C33H36N6O3/c40-32(31(39-17-21-42-22-18-39)23-25-5-2-1-3-6-25)35-27-11-9-26(10-12-27)30-13-14-34-33(37-30)36-28-7-4-8-29(24-28)38-15-19-41-20-16-38/h1-14,24,31H,15-23H2,(H,35,40)(H,34,36,37)/t31-/m0/s1
InChIKeyGHRJKQDEELKBCS-HKBQPEDESA-N
MW564.69 g/mol
LogP4.61
Rot. Bonds9

About (2S)-2-morpholin-4-yl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-phenylpropanamide

(2S)-2-morpholin-4-yl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-phenylpropanamide (PubChem CID 10460537) has the molecular formula C33H36N6O3 and a molecular weight of 564.69 g/mol. Its IUPAC name is (2S)-2-morpholin-4-yl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-morpholin-4-yl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-phenylpropanamide
PubChem CID10460537
Molecular FormulaC33H36N6O3
Molecular Weight564.69 g/mol
Exact Mass564.28
IUPAC Name(2S)-2-morpholin-4-yl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-phenylpropanamide
SMILESO=C(Nc1ccc(-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)cc1)[C@H](Cc1ccccc1)N1CCOCC1
InChIInChI=1S/C33H36N6O3/c40-32(31(39-17-21-42-22-18-39)23-25-5-2-1-3-6-25)35-27-11-9-26(10-12-27)30-13-14-34-33(37-30)36-28-7-4-8-29(24-28)38-15-19-41-20-16-38/h1-14,24,31H,15-23H2,(H,35,40)(H,34,36,37)/t31-/m0/s1
InChIKeyGHRJKQDEELKBCS-HKBQPEDESA-N
XLogP4.61
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]carbamic acid
CID 174579818
(2R)-2-amino-3-hydroxy-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]butanamide
CID 69022530
N-[4-[2-[3-(4-phenylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
CID 24878247
2-cyano-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25060146
2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 154271986
2-cyano-N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25062228
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 162658060
(2S)-2-hydroxy-N-[4-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]propanamide
CID 70313966
N-(3-morpholin-4-ylphenyl)-2-phenyl-3-pyridin-4-ylpropanamide
CID 110612953
5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide
CID 59468365
N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
CID 118341949
N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclohexanecarboxamide
CID 159909500

Frequently Asked Questions

What is the IUPAC name of (2S)-2-morpholin-4-yl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-morpholin-4-yl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-phenylpropanamide (CID 10460537) is (2S)-2-morpholin-4-yl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-morpholin-4-yl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-morpholin-4-yl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-phenylpropanamide is O=C(Nc1ccc(-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)cc1)[C@H](Cc1ccccc1)N1CCOCC1.
What is the InChIKey of (2S)-2-morpholin-4-yl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-phenylpropanamide?
The InChIKey is GHRJKQDEELKBCS-HKBQPEDESA-N. The full InChI is InChI=1S/C33H36N6O3/c40-32(31(39-17-21-42-22-18-39)23-25-5-2-1-3-6-25)35-27-11-9-26(10-12-27)30-13-14-34-33(37-30)36-28-7-4-8-29(24-28)38-15-19-41-20-16-38/h1-14,24,31H,15-23H2,(H,35,40)(H,34,36,37)/t31-/m0/s1.
What are the key properties of (2S)-2-morpholin-4-yl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-phenylpropanamide?
(2S)-2-morpholin-4-yl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-phenylpropanamide has a molecular weight of 564.69 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-morpholin-4-yl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 10460537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).