2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-hydroxypropylamino)pyrimidine-5-carboxamide

C20H27N7O3 — CID 58014917

IUPAC2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-hydroxypropylamino)pyrimidine-5-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NCCCO)n3)cc2)CC1
InChIInChI=1S/C20H27N7O3/c1-14(29)26-8-10-27(11-9-26)16-5-3-15(4-6-16)24-20-23-13-17(18(21)30)19(25-20)22-7-2-12-28/h3-6,13,28H,2,7-12H2,1H3,(H2,21,30)(H2,22,23,24,25)
InChIKeyHLACSGCYKSELSD-UHFFFAOYSA-N
MW413.48 g/mol
LogP0.78
Rot. Bonds8

About 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-hydroxypropylamino)pyrimidine-5-carboxamide

2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-hydroxypropylamino)pyrimidine-5-carboxamide (PubChem CID 58014917) has the molecular formula C20H27N7O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-hydroxypropylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-hydroxypropylamino)pyrimidine-5-carboxamide
PubChem CID58014917
Molecular FormulaC20H27N7O3
Molecular Weight413.48 g/mol
Exact Mass413.22
IUPAC Name2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-hydroxypropylamino)pyrimidine-5-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NCCCO)n3)cc2)CC1
InChIInChI=1S/C20H27N7O3/c1-14(29)26-8-10-27(11-9-26)16-5-3-15(4-6-16)24-20-23-13-17(18(21)30)19(25-20)22-7-2-12-28/h3-6,13,28H,2,7-12H2,1H3,(H2,21,30)(H2,22,23,24,25)
InChIKeyHLACSGCYKSELSD-UHFFFAOYSA-N
XLogP0.78
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 53340666
Prt-060318
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CID 44595079
Narazaciclib
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2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108892
2-cyano-4-(cyclohexylamino)-N-{2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108902
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[3-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108904
Prostaglandin D synthase (hematopoietic-type) inhibitor F092
CID 134812607
8-Ethyl-2-phenylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330199
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 34
CID 5330220
8-Ethyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330223
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 39
CID 5330225

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-hydroxypropylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-hydroxypropylamino)pyrimidine-5-carboxamide (CID 58014917) is 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-hydroxypropylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-hydroxypropylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-hydroxypropylamino)pyrimidine-5-carboxamide is CC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NCCCO)n3)cc2)CC1.
What is the InChIKey of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-hydroxypropylamino)pyrimidine-5-carboxamide?
The InChIKey is HLACSGCYKSELSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O3/c1-14(29)26-8-10-27(11-9-26)16-5-3-15(4-6-16)24-20-23-13-17(18(21)30)19(25-20)22-7-2-12-28/h3-6,13,28H,2,7-12H2,1H3,(H2,21,30)(H2,22,23,24,25).
What are the key properties of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-hydroxypropylamino)pyrimidine-5-carboxamide?
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-hydroxypropylamino)pyrimidine-5-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 0.78, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-hydroxypropylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 58014917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).