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

C21H29N7O3 — CID 58014806

IUPAC2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methoxypropylamino)pyrimidine-5-carboxamide
SMILESCOCCCNc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)ncc1C(N)=O
InChIInChI=1S/C21H29N7O3/c1-15(29)27-9-11-28(12-10-27)17-6-4-16(5-7-17)25-21-24-14-18(19(22)30)20(26-21)23-8-3-13-31-2/h4-7,14H,3,8-13H2,1-2H3,(H2,22,30)(H2,23,24,25,26)
InChIKeyHWEJHLLMTLRJPQ-UHFFFAOYSA-N
MW427.51 g/mol
LogP1.44
Rot. Bonds9

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

2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methoxypropylamino)pyrimidine-5-carboxamide (PubChem CID 58014806) has the molecular formula C21H29N7O3 and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methoxypropylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methoxypropylamino)pyrimidine-5-carboxamide
PubChem CID58014806
Molecular FormulaC21H29N7O3
Molecular Weight427.51 g/mol
Exact Mass427.23
IUPAC Name2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methoxypropylamino)pyrimidine-5-carboxamide
SMILESCOCCCNc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)ncc1C(N)=O
InChIInChI=1S/C21H29N7O3/c1-15(29)27-9-11-28(12-10-27)17-6-4-16(5-7-17)25-21-24-14-18(19(22)30)20(26-21)23-8-3-13-31-2/h4-7,14H,3,8-13H2,1-2H3,(H2,22,30)(H2,23,24,25,26)
InChIKeyHWEJHLLMTLRJPQ-UHFFFAOYSA-N
XLogP1.44
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 51.44
H-Bond Donors ≤ 53
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 145946080
Narazaciclib
CID 56649281
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-[4-(pyrrolidin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108903
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
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8-Ethyl-2-phenylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330199

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methoxypropylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methoxypropylamino)pyrimidine-5-carboxamide (CID 58014806) is 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methoxypropylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methoxypropylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methoxypropylamino)pyrimidine-5-carboxamide is COCCCNc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)ncc1C(N)=O.
What is the InChIKey of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methoxypropylamino)pyrimidine-5-carboxamide?
The InChIKey is HWEJHLLMTLRJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O3/c1-15(29)27-9-11-28(12-10-27)17-6-4-16(5-7-17)25-21-24-14-18(19(22)30)20(26-21)23-8-3-13-31-2/h4-7,14H,3,8-13H2,1-2H3,(H2,22,30)(H2,23,24,25,26).
What are the key properties of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methoxypropylamino)pyrimidine-5-carboxamide?
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(3-methoxypropylamino)pyrimidine-5-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 1.44, 9 rotatable bonds, 3 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-methoxypropylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 58014806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).