(2R)-2-amino-N-[4-[2-[4-(4-pentanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide

C28H35N7O2 — CID 151638418

IUPAC(2R)-2-amino-N-[4-[2-[4-(4-pentanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide
SMILESCCCCC(=O)N1CCN(c2ccc(Nc3nccc(-c4ccc(NC(=O)[C@@H](C)N)cc4)n3)cc2)CC1
InChIInChI=1S/C28H35N7O2/c1-3-4-5-26(36)35-18-16-34(17-19-35)24-12-10-23(11-13-24)32-28-30-15-14-25(33-28)21-6-8-22(9-7-21)31-27(37)20(2)29/h6-15,20H,3-5,16-19,29H2,1-2H3,(H,31,37)(H,30,32,33)/t20-/m1/s1
InChIKeyQRZUTQDNZRELON-HXUWFJFHSA-N
MW501.64 g/mol
LogP4.01
Rot. Bonds9

About (2R)-2-amino-N-[4-[2-[4-(4-pentanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide

(2R)-2-amino-N-[4-[2-[4-(4-pentanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide (PubChem CID 151638418) has the molecular formula C28H35N7O2 and a molecular weight of 501.64 g/mol. Its IUPAC name is (2R)-2-amino-N-[4-[2-[4-(4-pentanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[4-[2-[4-(4-pentanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide
PubChem CID151638418
Molecular FormulaC28H35N7O2
Molecular Weight501.64 g/mol
Exact Mass501.29
IUPAC Name(2R)-2-amino-N-[4-[2-[4-(4-pentanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide
SMILESCCCCC(=O)N1CCN(c2ccc(Nc3nccc(-c4ccc(NC(=O)[C@@H](C)N)cc4)n3)cc2)CC1
InChIInChI=1S/C28H35N7O2/c1-3-4-5-26(36)35-18-16-34(17-19-35)24-12-10-23(11-13-24)32-28-30-15-14-25(33-28)21-6-8-22(9-7-21)31-27(37)20(2)29/h6-15,20H,3-5,16-19,29H2,1-2H3,(H,31,37)(H,30,32,33)/t20-/m1/s1
InChIKeyQRZUTQDNZRELON-HXUWFJFHSA-N
XLogP4.01
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.64
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-N-[4-[2-[4-(4-pentanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide with MolForge

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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
(2S)-2-hydroxy-N-[4-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]propanamide
CID 70313966
4-[4-[[4-[4-(2-aminopropylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-N-ethylpiperazine-1-carboxamide
CID 69107197
N'-[4-[2-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]-N-[4-[2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanediamide
CID 91054765
(2S,3R)-2-amino-3-hydroxy-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]butanamide;(2R)-2-amino-N-[4-[2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]propanamide;N-[4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]butanamide;N-[4-[2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanamide;N-[4-[2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 161125662
(2S)-N-[4-[2-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 90966040
(2S)-2-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]anilino]-3-methylbutanamide
CID 91342361
(2R)-1-[4-[2-[4-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69023726
2-amino-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]propanamide;4-(4-aminophenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 161075182
2-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]propanamide
CID 3919353
1-[4-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]piperazin-1-yl]ethanone
CID 152574958
[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 58599465

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[4-[2-[4-(4-pentanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide?
The IUPAC name of (2R)-2-amino-N-[4-[2-[4-(4-pentanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide (CID 151638418) is (2R)-2-amino-N-[4-[2-[4-(4-pentanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide.
What is the SMILES notation for (2R)-2-amino-N-[4-[2-[4-(4-pentanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide?
The canonical SMILES for (2R)-2-amino-N-[4-[2-[4-(4-pentanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide is CCCCC(=O)N1CCN(c2ccc(Nc3nccc(-c4ccc(NC(=O)[C@@H](C)N)cc4)n3)cc2)CC1.
What is the InChIKey of (2R)-2-amino-N-[4-[2-[4-(4-pentanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide?
The InChIKey is QRZUTQDNZRELON-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H35N7O2/c1-3-4-5-26(36)35-18-16-34(17-19-35)24-12-10-23(11-13-24)32-28-30-15-14-25(33-28)21-6-8-22(9-7-21)31-27(37)20(2)29/h6-15,20H,3-5,16-19,29H2,1-2H3,(H,31,37)(H,30,32,33)/t20-/m1/s1.
What are the key properties of (2R)-2-amino-N-[4-[2-[4-(4-pentanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide?
(2R)-2-amino-N-[4-[2-[4-(4-pentanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide has a molecular weight of 501.64 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[4-[2-[4-(4-pentanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide is sourced from PubChem (CID 151638418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).