2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide

C21H26ClN7O2 — CID 58014744

IUPAC2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CCC4)n3)cc2Cl)CC1
InChIInChI=1S/C21H26ClN7O2/c1-13(30)28-7-9-29(10-8-28)18-6-5-15(11-17(18)22)26-21-24-12-16(19(23)31)20(27-21)25-14-3-2-4-14/h5-6,11-12,14H,2-4,7-10H2,1H3,(H2,23,31)(H2,24,25,26,27)
InChIKeyCULNFFVRPDWXDC-UHFFFAOYSA-N
MW443.94 g/mol
LogP2.61
Rot. Bonds6

About 2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide

2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide (PubChem CID 58014744) has the molecular formula C21H26ClN7O2 and a molecular weight of 443.94 g/mol. Its IUPAC name is 2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide
PubChem CID58014744
Molecular FormulaC21H26ClN7O2
Molecular Weight443.94 g/mol
Exact Mass443.18
IUPAC Name2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CCC4)n3)cc2Cl)CC1
InChIInChI=1S/C21H26ClN7O2/c1-13(30)28-7-9-29(10-8-28)18-6-5-15(11-17(18)22)26-21-24-12-16(19(23)31)20(27-21)25-14-3-2-4-14/h5-6,11-12,14H,2-4,7-10H2,1H3,(H2,23,31)(H2,24,25,26,27)
InChIKeyCULNFFVRPDWXDC-UHFFFAOYSA-N
XLogP2.61
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide (CID 58014744) is 2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide is CC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CCC4)n3)cc2Cl)CC1.
What is the InChIKey of 2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide?
The InChIKey is CULNFFVRPDWXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7O2/c1-13(30)28-7-9-29(10-8-28)18-6-5-15(11-17(18)22)26-21-24-12-16(19(23)31)20(27-21)25-14-3-2-4-14/h5-6,11-12,14H,2-4,7-10H2,1H3,(H2,23,31)(H2,24,25,26,27).
What are the key properties of 2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide?
2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide has a molecular weight of 443.94 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 58014744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).