N-(cycloheptylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide

C25H35N5O — CID 134800003

IUPACN-(cycloheptylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCc1ccc(Nc2ccnc(N3CCC(C(=O)NCC4CCCCCC4)CC3)n2)cc1
InChIInChI=1S/C25H35N5O/c1-19-8-10-22(11-9-19)28-23-12-15-26-25(29-23)30-16-13-21(14-17-30)24(31)27-18-20-6-4-2-3-5-7-20/h8-12,15,20-21H,2-7,13-14,16-18H2,1H3,(H,27,31)(H,26,28,29)
InChIKeyRQHLBADGYBNCJX-UHFFFAOYSA-N
MW421.59 g/mol
LogP4.83
Rot. Bonds6

About N-(cycloheptylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide

N-(cycloheptylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 134800003) has the molecular formula C25H35N5O and a molecular weight of 421.59 g/mol. Its IUPAC name is N-(cycloheptylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(cycloheptylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID134800003
Molecular FormulaC25H35N5O
Molecular Weight421.59 g/mol
Exact Mass421.28
IUPAC NameN-(cycloheptylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCc1ccc(Nc2ccnc(N3CCC(C(=O)NCC4CCCCCC4)CC3)n2)cc1
InChIInChI=1S/C25H35N5O/c1-19-8-10-22(11-9-19)28-23-12-15-26-25(29-23)30-16-13-21(14-17-30)24(31)27-18-20-6-4-2-3-5-7-20/h8-12,15,20-21H,2-7,13-14,16-18H2,1H3,(H,27,31)(H,26,28,29)
InChIKeyRQHLBADGYBNCJX-UHFFFAOYSA-N
XLogP4.83
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclopropylmethyl)-1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidine-4-carboxamide
CID 134798498
N-(2-methoxyethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-3-carboxamide
CID 134801627
1-[4-(4-methylanilino)pyrimidin-2-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 134802244
[4-[4-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 134796845
[1-[4-(4-methylanilino)pyrimidin-2-yl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 134799885
1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 134799744
ethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898016
(2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(cycloheptylmethyl)pyrrolidine-2-carboxamide
CID 134800650
N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 53031034
1-[6-(4-methylanilino)pyrimidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 95101963
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-methylphenyl)pyrimidin-4-amine
CID 112898411
N-[(2-chlorophenyl)methyl]-1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidine-3-carboxamide
CID 134797699

Frequently Asked Questions

What is the IUPAC name of N-(cycloheptylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-(cycloheptylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide (CID 134800003) is N-(cycloheptylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(cycloheptylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(cycloheptylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide is Cc1ccc(Nc2ccnc(N3CCC(C(=O)NCC4CCCCCC4)CC3)n2)cc1.
What is the InChIKey of N-(cycloheptylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is RQHLBADGYBNCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O/c1-19-8-10-22(11-9-19)28-23-12-15-26-25(29-23)30-16-13-21(14-17-30)24(31)27-18-20-6-4-2-3-5-7-20/h8-12,15,20-21H,2-7,13-14,16-18H2,1H3,(H,27,31)(H,26,28,29).
What are the key properties of N-(cycloheptylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide?
N-(cycloheptylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 421.59 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cycloheptylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 134800003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).