4-(5-hydroxypentylamino)-2-[4-[3-(methylcarbamoyl)pyrrolidin-1-yl]anilino]pyrimidine-5-carboxamide

C22H31N7O3 — CID 44540264

IUPAC4-(5-hydroxypentylamino)-2-[4-[3-(methylcarbamoyl)pyrrolidin-1-yl]anilino]pyrimidine-5-carboxamide
SMILESCNC(=O)C1CCN(c2ccc(Nc3ncc(C(N)=O)c(NCCCCCO)n3)cc2)C1
InChIInChI=1S/C22H31N7O3/c1-24-21(32)15-9-11-29(14-15)17-7-5-16(6-8-17)27-22-26-13-18(19(23)31)20(28-22)25-10-3-2-4-12-30/h5-8,13,15,30H,2-4,9-12,14H2,1H3,(H2,23,31)(H,24,32)(H2,25,26,27,28)
InChIKeyGGKNKXMJLGQBJG-UHFFFAOYSA-N
MW441.54 g/mol
LogP1.47
Rot. Bonds11

About 4-(5-hydroxypentylamino)-2-[4-[3-(methylcarbamoyl)pyrrolidin-1-yl]anilino]pyrimidine-5-carboxamide

4-(5-hydroxypentylamino)-2-[4-[3-(methylcarbamoyl)pyrrolidin-1-yl]anilino]pyrimidine-5-carboxamide (PubChem CID 44540264) has the molecular formula C22H31N7O3 and a molecular weight of 441.54 g/mol. Its IUPAC name is 4-(5-hydroxypentylamino)-2-[4-[3-(methylcarbamoyl)pyrrolidin-1-yl]anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(5-hydroxypentylamino)-2-[4-[3-(methylcarbamoyl)pyrrolidin-1-yl]anilino]pyrimidine-5-carboxamide
PubChem CID44540264
Molecular FormulaC22H31N7O3
Molecular Weight441.54 g/mol
Exact Mass441.25
IUPAC Name4-(5-hydroxypentylamino)-2-[4-[3-(methylcarbamoyl)pyrrolidin-1-yl]anilino]pyrimidine-5-carboxamide
SMILESCNC(=O)C1CCN(c2ccc(Nc3ncc(C(N)=O)c(NCCCCCO)n3)cc2)C1
InChIInChI=1S/C22H31N7O3/c1-24-21(32)15-9-11-29(14-15)17-7-5-16(6-8-17)27-22-26-13-18(19(23)31)20(28-22)25-10-3-2-4-12-30/h5-8,13,15,30H,2-4,9-12,14H2,1H3,(H2,23,31)(H,24,32)(H2,25,26,27,28)
InChIKeyGGKNKXMJLGQBJG-UHFFFAOYSA-N
XLogP1.47
TPSA145.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 51.47
H-Bond Donors ≤ 55
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

2-[4-(4-carbamoylpiperidin-1-yl)anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 58014896
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(4-oxobutylamino)pyrimidine-5-carboxamide
CID 143902035
4-(cyclopropylmethylamino)-2-[4-[2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide
CID 66783663
4-(tert-butylamino)-2-[4-[2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide
CID 66783340
4-(benzylamino)-2-[4-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide
CID 58014829
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-cyanoethylamino)pyrimidine-5-carboxamide
CID 66783466
4-(cyclopropylamino)-2-[4-[2-(methylcarbamoyl)pyrrolidin-1-yl]anilino]pyrimidine-5-carboxamide
CID 66783455
4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961
4-(cyclopropylamino)-2-[4-[4-(2-methoxyacetyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide
CID 44594663
tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 58014784
4-(cyclobutylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014823
2-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 44539884

Frequently Asked Questions

What is the IUPAC name of 4-(5-hydroxypentylamino)-2-[4-[3-(methylcarbamoyl)pyrrolidin-1-yl]anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(5-hydroxypentylamino)-2-[4-[3-(methylcarbamoyl)pyrrolidin-1-yl]anilino]pyrimidine-5-carboxamide (CID 44540264) is 4-(5-hydroxypentylamino)-2-[4-[3-(methylcarbamoyl)pyrrolidin-1-yl]anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(5-hydroxypentylamino)-2-[4-[3-(methylcarbamoyl)pyrrolidin-1-yl]anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(5-hydroxypentylamino)-2-[4-[3-(methylcarbamoyl)pyrrolidin-1-yl]anilino]pyrimidine-5-carboxamide is CNC(=O)C1CCN(c2ccc(Nc3ncc(C(N)=O)c(NCCCCCO)n3)cc2)C1.
What is the InChIKey of 4-(5-hydroxypentylamino)-2-[4-[3-(methylcarbamoyl)pyrrolidin-1-yl]anilino]pyrimidine-5-carboxamide?
The InChIKey is GGKNKXMJLGQBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O3/c1-24-21(32)15-9-11-29(14-15)17-7-5-16(6-8-17)27-22-26-13-18(19(23)31)20(28-22)25-10-3-2-4-12-30/h5-8,13,15,30H,2-4,9-12,14H2,1H3,(H2,23,31)(H,24,32)(H2,25,26,27,28).
What are the key properties of 4-(5-hydroxypentylamino)-2-[4-[3-(methylcarbamoyl)pyrrolidin-1-yl]anilino]pyrimidine-5-carboxamide?
4-(5-hydroxypentylamino)-2-[4-[3-(methylcarbamoyl)pyrrolidin-1-yl]anilino]pyrimidine-5-carboxamide has a molecular weight of 441.54 g/mol, XLogP of 1.47, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hydroxypentylamino)-2-[4-[3-(methylcarbamoyl)pyrrolidin-1-yl]anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 44540264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).