2,4-bis[4-(4-acetylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

C29H35N9O3 — CID 44595793

IUPAC2,4-bis[4-(4-acetylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(Nc4ccc(N5CCN(C(C)=O)CC5)cc4)n3)cc2)CC1
InChIInChI=1S/C29H35N9O3/c1-20(39)35-11-15-37(16-12-35)24-7-3-22(4-8-24)32-28-26(27(30)41)19-31-29(34-28)33-23-5-9-25(10-6-23)38-17-13-36(14-18-38)21(2)40/h3-10,19H,11-18H2,1-2H3,(H2,30,41)(H2,31,32,33,34)
InChIKeyTWINKIYWPUHSLK-UHFFFAOYSA-N
MW557.66 g/mol
LogP2.40
Rot. Bonds7

About 2,4-bis[4-(4-acetylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

2,4-bis[4-(4-acetylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 44595793) has the molecular formula C29H35N9O3 and a molecular weight of 557.66 g/mol. Its IUPAC name is 2,4-bis[4-(4-acetylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2,4-bis[4-(4-acetylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
PubChem CID44595793
Molecular FormulaC29H35N9O3
Molecular Weight557.66 g/mol
Exact Mass557.29
IUPAC Name2,4-bis[4-(4-acetylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(Nc4ccc(N5CCN(C(C)=O)CC5)cc4)n3)cc2)CC1
InChIInChI=1S/C29H35N9O3/c1-20(39)35-11-15-37(16-12-35)24-7-3-22(4-8-24)32-28-26(27(30)41)19-31-29(34-28)33-23-5-9-25(10-6-23)38-17-13-36(14-18-38)21(2)40/h3-10,19H,11-18H2,1-2H3,(H2,30,41)(H2,31,32,33,34)
InChIKeyTWINKIYWPUHSLK-UHFFFAOYSA-N
XLogP2.40
TPSA140.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.66
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-bis[4-(4-acetylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2,4-bis[4-(4-acetylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (CID 44595793) is 2,4-bis[4-(4-acetylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2,4-bis[4-(4-acetylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2,4-bis[4-(4-acetylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is CC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(Nc4ccc(N5CCN(C(C)=O)CC5)cc4)n3)cc2)CC1.
What is the InChIKey of 2,4-bis[4-(4-acetylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is TWINKIYWPUHSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O3/c1-20(39)35-11-15-37(16-12-35)24-7-3-22(4-8-24)32-28-26(27(30)41)19-31-29(34-28)33-23-5-9-25(10-6-23)38-17-13-36(14-18-38)21(2)40/h3-10,19H,11-18H2,1-2H3,(H2,30,41)(H2,31,32,33,34).
What are the key properties of 2,4-bis[4-(4-acetylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
2,4-bis[4-(4-acetylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 557.66 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-(4-acetylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 44595793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).