2-[(3R)-3-aminoazepan-1-yl]-4-[[2,6-di(propan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide

C22H45N7O — CID 162462814

IUPAC2-[(3R)-3-aminoazepan-1-yl]-4-[[2,6-di(propan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide
SMILESCC(C)C1CC(NC2NC(N3CCCC[C@@H](N)C3)NCC2C(N)=O)CC(C(C)C)N1
InChIInChI=1S/C22H45N7O/c1-13(2)18-9-16(10-19(27-18)14(3)4)26-21-17(20(24)30)11-25-22(28-21)29-8-6-5-7-15(23)12-29/h13-19,21-22,25-28H,5-12,23H2,1-4H3,(H2,24,30)/t15-,16?,17?,18?,19?,21?,22?/m1/s1
InChIKeyYIGQPIDAAYUTGQ-VPXUVLKLSA-N
MW423.65 g/mol
LogP0.09
Rot. Bonds6

About 2-[(3R)-3-aminoazepan-1-yl]-4-[[2,6-di(propan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide

2-[(3R)-3-aminoazepan-1-yl]-4-[[2,6-di(propan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide (PubChem CID 162462814) has the molecular formula C22H45N7O and a molecular weight of 423.65 g/mol. Its IUPAC name is 2-[(3R)-3-aminoazepan-1-yl]-4-[[2,6-di(propan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name2-[(3R)-3-aminoazepan-1-yl]-4-[[2,6-di(propan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide
PubChem CID162462814
Molecular FormulaC22H45N7O
Molecular Weight423.65 g/mol
Exact Mass423.37
IUPAC Name2-[(3R)-3-aminoazepan-1-yl]-4-[[2,6-di(propan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide
SMILESCC(C)C1CC(NC2NC(N3CCCC[C@@H](N)C3)NCC2C(N)=O)CC(C(C)C)N1
InChIInChI=1S/C22H45N7O/c1-13(2)18-9-16(10-19(27-18)14(3)4)26-21-17(20(24)30)11-25-22(28-21)29-8-6-5-7-15(23)12-29/h13-19,21-22,25-28H,5-12,23H2,1-4H3,(H2,24,30)/t15-,16?,17?,18?,19?,21?,22?/m1/s1
InChIKeyYIGQPIDAAYUTGQ-VPXUVLKLSA-N
XLogP0.09
TPSA120.47 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.65
LogP ≤ 50.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-propan-2-yl-6-(trifluoromethyl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide
CID 162462872
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-[(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-[(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-methylcyclohexyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462849
2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-cyclohexyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide
CID 162462869
2-(3-Aminopiperidin-1-yl)-4-[(3,5-ditert-butylcyclohexyl)amino]-1,3-diazinane-5-carboxamide
CID 162462870
2-[(3S)-3-aminoazepan-1-yl]-4-[[2,6-di(propan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide
CID 162462879

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminoazepan-1-yl]-4-[[2,6-di(propan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide?
The IUPAC name of 2-[(3R)-3-aminoazepan-1-yl]-4-[[2,6-di(propan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide (CID 162462814) is 2-[(3R)-3-aminoazepan-1-yl]-4-[[2,6-di(propan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 2-[(3R)-3-aminoazepan-1-yl]-4-[[2,6-di(propan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide?
The canonical SMILES for 2-[(3R)-3-aminoazepan-1-yl]-4-[[2,6-di(propan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide is CC(C)C1CC(NC2NC(N3CCCC[C@@H](N)C3)NCC2C(N)=O)CC(C(C)C)N1.
What is the InChIKey of 2-[(3R)-3-aminoazepan-1-yl]-4-[[2,6-di(propan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide?
The InChIKey is YIGQPIDAAYUTGQ-VPXUVLKLSA-N. The full InChI is InChI=1S/C22H45N7O/c1-13(2)18-9-16(10-19(27-18)14(3)4)26-21-17(20(24)30)11-25-22(28-21)29-8-6-5-7-15(23)12-29/h13-19,21-22,25-28H,5-12,23H2,1-4H3,(H2,24,30)/t15-,16?,17?,18?,19?,21?,22?/m1/s1.
What are the key properties of 2-[(3R)-3-aminoazepan-1-yl]-4-[[2,6-di(propan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide?
2-[(3R)-3-aminoazepan-1-yl]-4-[[2,6-di(propan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide has a molecular weight of 423.65 g/mol, XLogP of 0.09, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminoazepan-1-yl]-4-[[2,6-di(propan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 162462814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).