2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-bis(2-cyanopropan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide

C23H41N9O — CID 162462822

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-bis(2-cyanopropan-2-yl)piperidin-4-yl]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)N1
InChIInChI=1S/C23H41N9O/c1-22(2,12-24)17-8-15(9-18(30-17)23(3,4)13-25)29-20-16(19(27)33)10-28-21(31-20)32-7-5-6-14(26)11-32/h14-18,20-21,28-31H,5-11,26H2,1-4H3,(H2,27,33)/t14-,15?,16?,17?,18?,20?,21?/m0/s1
InChIKeyVLEWYUPJCWQEQN-HFMUPVQQSA-N
MW459.64 g/mol
LogP-0.51
Rot. Bonds6

About 2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-bis(2-cyanopropan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide

2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-bis(2-cyanopropan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide (PubChem CID 162462822) has the molecular formula C23H41N9O and a molecular weight of 459.64 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-bis(2-cyanopropan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-bis(2-cyanopropan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide
PubChem CID162462822
Molecular FormulaC23H41N9O
Molecular Weight459.64 g/mol
Exact Mass459.34
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-bis(2-cyanopropan-2-yl)piperidin-4-yl]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)N1
InChIInChI=1S/C23H41N9O/c1-22(2,12-24)17-8-15(9-18(30-17)23(3,4)13-25)29-20-16(19(27)33)10-28-21(31-20)32-7-5-6-14(26)11-32/h14-18,20-21,28-31H,5-11,26H2,1-4H3,(H2,27,33)/t14-,15?,16?,17?,18?,20?,21?/m0/s1
InChIKeyVLEWYUPJCWQEQN-HFMUPVQQSA-N
XLogP-0.51
TPSA168.05 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.64
LogP ≤ 5-0.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-bis(2-cyanopropan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide with MolForge

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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-[[2-propan-2-yl-6-(trifluoromethyl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide
CID 162462872
3,3-diamino-2-[1-butan-2-yl-5-(cyanomethyl)-3-ethyl-1,3-diazinan-2-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide
CID 123630455
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-cyclopentyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide
CID 162462821
2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-piperidin-1-yl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide
CID 162462824
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-bis(2-cyanopropan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide?
The IUPAC name of 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) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-bis(2-cyanopropan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-bis(2-cyanopropan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-bis(2-cyanopropan-2-yl)piperidin-4-yl]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)N1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-bis(2-cyanopropan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide?
The InChIKey is VLEWYUPJCWQEQN-HFMUPVQQSA-N. The full InChI is InChI=1S/C23H41N9O/c1-22(2,12-24)17-8-15(9-18(30-17)23(3,4)13-25)29-20-16(19(27)33)10-28-21(31-20)32-7-5-6-14(26)11-32/h14-18,20-21,28-31H,5-11,26H2,1-4H3,(H2,27,33)/t14-,15?,16?,17?,18?,20?,21?/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-bis(2-cyanopropan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-bis(2-cyanopropan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide has a molecular weight of 459.64 g/mol, XLogP of -0.51, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-bis(2-cyanopropan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 162462822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).