4-[4-(4-acetylpiperazin-1-yl)anilino]-2-(dispiro[2.0.24.43]decan-5-ylamino)pyrimidine-5-carboxamide

C27H35N7O2 — CID 163707067

IUPAC4-[4-(4-acetylpiperazin-1-yl)anilino]-2-(dispiro[2.0.24.43]decan-5-ylamino)pyrimidine-5-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3nc(NC4CC45CCCCC54CC4)ncc3C(N)=O)cc2)CC1
InChIInChI=1S/C27H35N7O2/c1-18(35)33-12-14-34(15-13-33)20-6-4-19(5-7-20)30-24-21(23(28)36)17-29-25(32-24)31-22-16-27(22)9-3-2-8-26(27)10-11-26/h4-7,17,22H,2-3,8-16H2,1H3,(H2,28,36)(H2,29,30,31,32)
InChIKeyKFZJDJYBJDPFNA-UHFFFAOYSA-N
MW489.62 g/mol
LogP3.51
Rot. Bonds6

About 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-(dispiro[2.0.24.43]decan-5-ylamino)pyrimidine-5-carboxamide

4-[4-(4-acetylpiperazin-1-yl)anilino]-2-(dispiro[2.0.24.43]decan-5-ylamino)pyrimidine-5-carboxamide (PubChem CID 163707067) has the molecular formula C27H35N7O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-(dispiro[2.0.24.43]decan-5-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[4-(4-acetylpiperazin-1-yl)anilino]-2-(dispiro[2.0.24.43]decan-5-ylamino)pyrimidine-5-carboxamide
PubChem CID163707067
Molecular FormulaC27H35N7O2
Molecular Weight489.62 g/mol
Exact Mass489.29
IUPAC Name4-[4-(4-acetylpiperazin-1-yl)anilino]-2-(dispiro[2.0.24.43]decan-5-ylamino)pyrimidine-5-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3nc(NC4CC45CCCCC54CC4)ncc3C(N)=O)cc2)CC1
InChIInChI=1S/C27H35N7O2/c1-18(35)33-12-14-34(15-13-33)20-6-4-19(5-7-20)30-24-21(23(28)36)17-29-25(32-24)31-22-16-27(22)9-3-2-8-26(27)10-11-26/h4-7,17,22H,2-3,8-16H2,1H3,(H2,28,36)(H2,29,30,31,32)
InChIKeyKFZJDJYBJDPFNA-UHFFFAOYSA-N
XLogP3.51
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.51
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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Related Compounds

2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(1-methylcyclobutyl)amino]pyrimidine-5-carboxamide
CID 66792154
4-[4-(4-acetylpiperazin-1-yl)anilino]-2-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]pyrimidine-5-carboxamide
CID 67184791
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(4-oxobutylamino)pyrimidine-5-carboxamide
CID 143902035
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-cyanoethylamino)pyrimidine-5-carboxamide
CID 66783466
4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961
tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 58014784
4-(cyclopropylamino)-2-[4-[4-(2-methoxyacetyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide
CID 44594663
4-(cyclobutylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014823
4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide
CID 177309965
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(3,5-dimethylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide
CID 46184610
2-[4-(4-carbamoylpiperidin-1-yl)anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 58014896
4-(methylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 67678363

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-(dispiro[2.0.24.43]decan-5-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-(dispiro[2.0.24.43]decan-5-ylamino)pyrimidine-5-carboxamide (CID 163707067) is 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-(dispiro[2.0.24.43]decan-5-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-(dispiro[2.0.24.43]decan-5-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-(dispiro[2.0.24.43]decan-5-ylamino)pyrimidine-5-carboxamide is CC(=O)N1CCN(c2ccc(Nc3nc(NC4CC45CCCCC54CC4)ncc3C(N)=O)cc2)CC1.
What is the InChIKey of 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-(dispiro[2.0.24.43]decan-5-ylamino)pyrimidine-5-carboxamide?
The InChIKey is KFZJDJYBJDPFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2/c1-18(35)33-12-14-34(15-13-33)20-6-4-19(5-7-20)30-24-21(23(28)36)17-29-25(32-24)31-22-16-27(22)9-3-2-8-26(27)10-11-26/h4-7,17,22H,2-3,8-16H2,1H3,(H2,28,36)(H2,29,30,31,32).
What are the key properties of 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-(dispiro[2.0.24.43]decan-5-ylamino)pyrimidine-5-carboxamide?
4-[4-(4-acetylpiperazin-1-yl)anilino]-2-(dispiro[2.0.24.43]decan-5-ylamino)pyrimidine-5-carboxamide has a molecular weight of 489.62 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-(dispiro[2.0.24.43]decan-5-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 163707067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).