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

C20H37N7O — CID 162462838

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
SMILESCC(C)(C#N)C1CCCC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)C1
InChIInChI=1S/C20H37N7O/c1-20(2,12-21)13-5-3-7-15(9-13)25-18-16(17(23)28)10-24-19(26-18)27-8-4-6-14(22)11-27/h13-16,18-19,24-26H,3-11,22H2,1-2H3,(H2,23,28)/t13?,14-,15?,16?,18?,19?/m0/s1
InChIKeyNCXRUBVSXKYNKL-OZKANAFBSA-N
MW391.56 g/mol
LogP0.01
Rot. Bonds5

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

2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide (PubChem CID 162462838) has the molecular formula C20H37N7O and a molecular weight of 391.56 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
PubChem CID162462838
Molecular FormulaC20H37N7O
Molecular Weight391.56 g/mol
Exact Mass391.31
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
SMILESCC(C)(C#N)C1CCCC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)C1
InChIInChI=1S/C20H37N7O/c1-20(2,12-21)13-5-3-7-15(9-13)25-18-16(17(23)28)10-24-19(26-18)27-8-4-6-14(22)11-27/h13-16,18-19,24-26H,3-11,22H2,1-2H3,(H2,23,28)/t13?,14-,15?,16?,18?,19?/m0/s1
InChIKeyNCXRUBVSXKYNKL-OZKANAFBSA-N
XLogP0.01
TPSA132.23 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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-cyclohexyl-4-fluorocyclohexyl)amino]-1,3-diazinane-5-carboxamide
CID 162462885
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-[[3,5-bis(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 152915086
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-[(2-tert-butylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide
CID 162462809
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide (CID 162462838) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(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-(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide is CC(C)(C#N)C1CCCC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)C1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The InChIKey is NCXRUBVSXKYNKL-OZKANAFBSA-N. The full InChI is InChI=1S/C20H37N7O/c1-20(2,12-21)13-5-3-7-15(9-13)25-18-16(17(23)28)10-24-19(26-18)27-8-4-6-14(22)11-27/h13-16,18-19,24-26H,3-11,22H2,1-2H3,(H2,23,28)/t13?,14-,15?,16?,18?,19?/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide has a molecular weight of 391.56 g/mol, XLogP of 0.01, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 162462838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).