2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide

C24H42N8O — CID 152915086

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
SMILESCC(C)(C#N)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C(C)(C)C#N)C1
InChIInChI=1S/C24H42N8O/c1-23(2,13-25)15-8-16(24(3,4)14-26)10-18(9-15)30-21-19(20(28)33)11-29-22(31-21)32-7-5-6-17(27)12-32/h15-19,21-22,29-31H,5-12,27H2,1-4H3,(H2,28,33)/t15?,16?,17-,18?,19?,21?,22?/m0/s1
InChIKeyQJWNYGFDTWGSOS-DRVDAXMPSA-N
MW458.66 g/mol
LogP0.79
Rot. Bonds6

About 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide

2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide (PubChem CID 152915086) has the molecular formula C24H42N8O and a molecular weight of 458.66 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
PubChem CID152915086
Molecular FormulaC24H42N8O
Molecular Weight458.66 g/mol
Exact Mass458.35
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
SMILESCC(C)(C#N)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C(C)(C)C#N)C1
InChIInChI=1S/C24H42N8O/c1-23(2,13-25)15-8-16(24(3,4)14-26)10-18(9-15)30-21-19(20(28)33)11-29-22(31-21)32-7-5-6-17(27)12-32/h15-19,21-22,29-31H,5-12,27H2,1-4H3,(H2,28,33)/t15?,16?,17-,18?,19?,21?,22?/m0/s1
InChIKeyQJWNYGFDTWGSOS-DRVDAXMPSA-N
XLogP0.79
TPSA156.02 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.66
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

2-[amino(dimethylamino)methyl]-3-[2-(2-cyanopropan-2-yl)nonyl-methylamino]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]butanamide
CID 123399698
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462826
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462889
2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-fluoro-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462891
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-fluoropropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462901
2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-tert-butyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide
CID 162462808
2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-cyano-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462810
2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-tert-butyl-5-propan-2-ylcyclohexyl)amino]-1,3-diazinane-5-carboxamide
CID 162462815
2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-bis(2-cyanopropan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide
CID 162462822
2-[(3R,5S)-3,5-diaminopiperidin-1-yl]-4-[(3,5-ditert-butylcyclohexyl)amino]-1,3-diazinane-5-carboxamide
CID 162462836
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462838
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(1-cyanocyclopropyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462839

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide (CID 152915086) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide is CC(C)(C#N)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C(C)(C)C#N)C1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The InChIKey is QJWNYGFDTWGSOS-DRVDAXMPSA-N. The full InChI is InChI=1S/C24H42N8O/c1-23(2,13-25)15-8-16(24(3,4)14-26)10-18(9-15)30-21-19(20(28)33)11-29-22(31-21)32-7-5-6-17(27)12-32/h15-19,21-22,29-31H,5-12,27H2,1-4H3,(H2,28,33)/t15?,16?,17-,18?,19?,21?,22?/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide has a molecular weight of 458.66 g/mol, XLogP of 0.79, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 152915086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).