4-(benzylamino)-2-[4-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide

C25H29N7O2 — CID 58014829

IUPAC4-(benzylamino)-2-[4-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide
SMILESCNC(=O)[C@@H]1CCCCN1c1ccc(Nc2ncc(C(N)=O)c(NCc3ccccc3)n2)cc1
InChIInChI=1S/C25H29N7O2/c1-27-24(34)21-9-5-6-14-32(21)19-12-10-18(11-13-19)30-25-29-16-20(22(26)33)23(31-25)28-15-17-7-3-2-4-8-17/h2-4,7-8,10-13,16,21H,5-6,9,14-15H2,1H3,(H2,26,33)(H,27,34)(H2,28,29,30,31)/t21-/m0/s1
InChIKeyHPLUDPNDPNMVDZ-NRFANRHFSA-N
MW459.55 g/mol
LogP3.04
Rot. Bonds8

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

4-(benzylamino)-2-[4-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide (PubChem CID 58014829) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-(benzylamino)-2-[4-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(benzylamino)-2-[4-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide
PubChem CID58014829
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name4-(benzylamino)-2-[4-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide
SMILESCNC(=O)[C@@H]1CCCCN1c1ccc(Nc2ncc(C(N)=O)c(NCc3ccccc3)n2)cc1
InChIInChI=1S/C25H29N7O2/c1-27-24(34)21-9-5-6-14-32(21)19-12-10-18(11-13-19)30-25-29-16-20(22(26)33)23(31-25)28-15-17-7-3-2-4-8-17/h2-4,7-8,10-13,16,21H,5-6,9,14-15H2,1H3,(H2,26,33)(H,27,34)(H2,28,29,30,31)/t21-/m0/s1
InChIKeyHPLUDPNDPNMVDZ-NRFANRHFSA-N
XLogP3.04
TPSA125.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.04
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-(tert-butylamino)-2-[4-[2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide
CID 66783340
4-(cyclopropylamino)-2-[4-[2-(methylcarbamoyl)pyrrolidin-1-yl]anilino]pyrimidine-5-carboxamide
CID 66783455
4-(benzylamino)-2-[3-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]anilino]pyrimidine-5-carboxamide
CID 58098906
4-(benzylamino)-2-[4-(2-hydroxyethyl)anilino]pyrimidine-5-carboxamide
CID 44561384
4-(5-hydroxypentylamino)-2-[4-[3-(methylcarbamoyl)pyrrolidin-1-yl]anilino]pyrimidine-5-carboxamide
CID 44540264
4-(benzylamino)-2-[3-(carbamoylamino)anilino]pyrimidine-5-carboxamide
CID 58098627
4-[(2-chlorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
CID 44561554
4-(benzylamino)-2-[3-(2,5-dihydropyrrole-1-carbonylamino)anilino]pyrimidine-5-carboxamide
CID 66841654
4-(cyclopropylamino)-2-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]anilino]pyrimidine-5-carboxamide
CID 58014756
4-(benzylamino)-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pyrimidine-5-carboxamide
CID 67388600
2-(4-morpholin-4-ylanilino)-4-[(2-nitrophenyl)methylamino]pyrimidine-5-carboxamide
CID 44561582

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-2-[4-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(benzylamino)-2-[4-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide (CID 58014829) is 4-(benzylamino)-2-[4-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(benzylamino)-2-[4-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(benzylamino)-2-[4-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide is CNC(=O)[C@@H]1CCCCN1c1ccc(Nc2ncc(C(N)=O)c(NCc3ccccc3)n2)cc1.
What is the InChIKey of 4-(benzylamino)-2-[4-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide?
The InChIKey is HPLUDPNDPNMVDZ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-27-24(34)21-9-5-6-14-32(21)19-12-10-18(11-13-19)30-25-29-16-20(22(26)33)23(31-25)28-15-17-7-3-2-4-8-17/h2-4,7-8,10-13,16,21H,5-6,9,14-15H2,1H3,(H2,26,33)(H,27,34)(H2,28,29,30,31)/t21-/m0/s1.
What are the key properties of 4-(benzylamino)-2-[4-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide?
4-(benzylamino)-2-[4-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 3.04, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2-[4-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 58014829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).