4-(tert-butylamino)-2-[4-[2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide

C22H31N7O2 — CID 66783340

IUPAC4-(tert-butylamino)-2-[4-[2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide
SMILESCNC(=O)C1CCCCN1c1ccc(Nc2ncc(C(N)=O)c(NC(C)(C)C)n2)cc1
InChIInChI=1S/C22H31N7O2/c1-22(2,3)28-19-16(18(23)30)13-25-21(27-19)26-14-8-10-15(11-9-14)29-12-6-5-7-17(29)20(31)24-4/h8-11,13,17H,5-7,12H2,1-4H3,(H2,23,30)(H,24,31)(H2,25,26,27,28)
InChIKeyNHMKHDGWXLBYKT-UHFFFAOYSA-N
MW425.54 g/mol
LogP2.63
Rot. Bonds6

About 4-(tert-butylamino)-2-[4-[2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide

4-(tert-butylamino)-2-[4-[2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide (PubChem CID 66783340) has the molecular formula C22H31N7O2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 4-(tert-butylamino)-2-[4-[2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(tert-butylamino)-2-[4-[2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide
PubChem CID66783340
Molecular FormulaC22H31N7O2
Molecular Weight425.54 g/mol
Exact Mass425.25
IUPAC Name4-(tert-butylamino)-2-[4-[2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide
SMILESCNC(=O)C1CCCCN1c1ccc(Nc2ncc(C(N)=O)c(NC(C)(C)C)n2)cc1
InChIInChI=1S/C22H31N7O2/c1-22(2,3)28-19-16(18(23)30)13-25-21(27-19)26-14-8-10-15(11-9-14)29-12-6-5-7-17(29)20(31)24-4/h8-11,13,17H,5-7,12H2,1-4H3,(H2,23,30)(H,24,31)(H2,25,26,27,28)
InChIKeyNHMKHDGWXLBYKT-UHFFFAOYSA-N
XLogP2.63
TPSA125.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-(cyclopropylmethylamino)-2-[4-[2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide
CID 66783663
4-(benzylamino)-2-[4-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide
CID 58014829
4-(cyclopropylamino)-2-[4-[2-(methylcarbamoyl)pyrrolidin-1-yl]anilino]pyrimidine-5-carboxamide
CID 66783455
4-(5-hydroxypentylamino)-2-[4-[3-(methylcarbamoyl)pyrrolidin-1-yl]anilino]pyrimidine-5-carboxamide
CID 44540264
4-(cyclopropylamino)-2-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]anilino]pyrimidine-5-carboxamide
CID 58014756
2-[4-(4-carbamoylpiperidin-1-yl)anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 58014896
4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961
4-(cyclobutylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014823
4-(methylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 67678363
1-(5-chloro-2-hydrazinylpyrimidin-4-yl)-N-methylpiperidine-2-carboxamide
CID 80904855
tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 58014784
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-cyanoethylamino)pyrimidine-5-carboxamide
CID 66783466

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)-2-[4-[2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(tert-butylamino)-2-[4-[2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide (CID 66783340) is 4-(tert-butylamino)-2-[4-[2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(tert-butylamino)-2-[4-[2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(tert-butylamino)-2-[4-[2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide is CNC(=O)C1CCCCN1c1ccc(Nc2ncc(C(N)=O)c(NC(C)(C)C)n2)cc1.
What is the InChIKey of 4-(tert-butylamino)-2-[4-[2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide?
The InChIKey is NHMKHDGWXLBYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O2/c1-22(2,3)28-19-16(18(23)30)13-25-21(27-19)26-14-8-10-15(11-9-14)29-12-6-5-7-17(29)20(31)24-4/h8-11,13,17H,5-7,12H2,1-4H3,(H2,23,30)(H,24,31)(H2,25,26,27,28).
What are the key properties of 4-(tert-butylamino)-2-[4-[2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide?
4-(tert-butylamino)-2-[4-[2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide has a molecular weight of 425.54 g/mol, XLogP of 2.63, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)-2-[4-[2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 66783340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).