(2S)-2-hydroxy-N-[4-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]propanamide

C24H27N5O2 — CID 70313966

IUPAC(2S)-2-hydroxy-N-[4-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]propanamide
SMILESC[C@H](O)C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCCCC4)cc3)n2)cc1
InChIInChI=1S/C24H27N5O2/c1-17(30)23(31)26-19-7-5-18(6-8-19)22-13-14-25-24(28-22)27-20-9-11-21(12-10-20)29-15-3-2-4-16-29/h5-14,17,30H,2-4,15-16H2,1H3,(H,26,31)(H,25,27,28)/t17-/m0/s1
InChIKeyWMUCGBMALOUFFK-KRWDZBQOSA-N
MW417.51 g/mol
LogP4.20
Rot. Bonds6

About (2S)-2-hydroxy-N-[4-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]propanamide

(2S)-2-hydroxy-N-[4-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]propanamide (PubChem CID 70313966) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (2S)-2-hydroxy-N-[4-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-N-[4-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]propanamide
PubChem CID70313966
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name(2S)-2-hydroxy-N-[4-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]propanamide
SMILESC[C@H](O)C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCCCC4)cc3)n2)cc1
InChIInChI=1S/C24H27N5O2/c1-17(30)23(31)26-19-7-5-18(6-8-19)22-13-14-25-24(28-22)27-20-9-11-21(12-10-20)29-15-3-2-4-16-29/h5-14,17,30H,2-4,15-16H2,1H3,(H,26,31)(H,25,27,28)/t17-/m0/s1
InChIKeyWMUCGBMALOUFFK-KRWDZBQOSA-N
XLogP4.20
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-hydroxy-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]butanamide
CID 69022530
N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclohexanecarboxamide
CID 159909500
(2R)-2-amino-N-[4-[2-[4-(4-pentanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide
CID 151638418
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
N-(4-piperidin-1-ylphenyl)-4-[4-(2-pyrimidin-4-ylhydrazinyl)phenyl]pyrimidin-2-amine
CID 143520950
2-cyano-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25060146
[[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]carbamic acid
CID 174579818
(2S)-2-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]anilino]-3-methylbutanamide
CID 91342361
(2R)-N-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 70315153
4-N-propan-2-yl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112882085
1-[4-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]piperazin-1-yl]ethanone
CID 152574958
azepan-1-yl-[2-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]methanone
CID 109313350

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-N-[4-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]propanamide?
The IUPAC name of (2S)-2-hydroxy-N-[4-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]propanamide (CID 70313966) is (2S)-2-hydroxy-N-[4-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]propanamide.
What is the SMILES notation for (2S)-2-hydroxy-N-[4-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]propanamide?
The canonical SMILES for (2S)-2-hydroxy-N-[4-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]propanamide is C[C@H](O)C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCCCC4)cc3)n2)cc1.
What is the InChIKey of (2S)-2-hydroxy-N-[4-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]propanamide?
The InChIKey is WMUCGBMALOUFFK-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-17(30)23(31)26-19-7-5-18(6-8-19)22-13-14-25-24(28-22)27-20-9-11-21(12-10-20)29-15-3-2-4-16-29/h5-14,17,30H,2-4,15-16H2,1H3,(H,26,31)(H,25,27,28)/t17-/m0/s1.
What are the key properties of (2S)-2-hydroxy-N-[4-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]propanamide?
(2S)-2-hydroxy-N-[4-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]propanamide has a molecular weight of 417.51 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-N-[4-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]propanamide is sourced from PubChem (CID 70313966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).