2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-tert-butyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide

C22H45N7O — CID 162462808

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-tert-butyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide
SMILESCC(C)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C(C)(C)C)N1
InChIInChI=1S/C22H45N7O/c1-13(2)17-9-15(10-18(27-17)22(3,4)5)26-20-16(19(24)30)11-25-21(28-20)29-8-6-7-14(23)12-29/h13-18,20-21,25-28H,6-12,23H2,1-5H3,(H2,24,30)/t14-,15?,16?,17?,18?,20?,21?/m0/s1
InChIKeyBPKLDJQNJCXWFM-HFMUPVQQSA-N
MW423.65 g/mol
LogP0.09
Rot. Bonds5

About 2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-tert-butyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide

2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-tert-butyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide (PubChem CID 162462808) has the molecular formula C22H45N7O and a molecular weight of 423.65 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-tert-butyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-tert-butyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide
PubChem CID162462808
Molecular FormulaC22H45N7O
Molecular Weight423.65 g/mol
Exact Mass423.37
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-tert-butyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide
SMILESCC(C)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C(C)(C)C)N1
InChIInChI=1S/C22H45N7O/c1-13(2)17-9-15(10-18(27-17)22(3,4)5)26-20-16(19(24)30)11-25-21(28-20)29-8-6-7-14(23)12-29/h13-18,20-21,25-28H,6-12,23H2,1-5H3,(H2,24,30)/t14-,15?,16?,17?,18?,20?,21?/m0/s1
InChIKeyBPKLDJQNJCXWFM-HFMUPVQQSA-N
XLogP0.09
TPSA120.47 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
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

1,3-bis(2,2,6,6-tetramethyl-4-piperidinyl)tetrahydro-4(1H)-pyrimidinone
CID 1309454
2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-propan-2-yl-6-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide
CID 162462800
2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-(4,4-difluorocyclohexyl)-6-propan-2-ylpiperidin-4-yl]amino]-1,3-diazinane-5-carboxamide
CID 162462829
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
N-[1-[[[2-[2-[ethyl-[1-(2-methylpropyl)piperidin-4-yl]amino]ethyl]-2,6,6-trimethyl-1-(2-methylpropyl)piperidin-4-yl]-methylamino]methyl]piperidin-4-yl]-2-methylpropanamide
CID 144494798
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-butylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide
CID 162462809
2-[(3R)-3-aminoazepan-1-yl]-4-[[2,6-di(propan-2-yl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide
CID 162462814
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-[[2,6-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-[(2-tert-butyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-tert-butyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide (CID 162462808) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-tert-butyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-tert-butyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-tert-butyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide is CC(C)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C(C)(C)C)N1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-tert-butyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide?
The InChIKey is BPKLDJQNJCXWFM-HFMUPVQQSA-N. The full InChI is InChI=1S/C22H45N7O/c1-13(2)17-9-15(10-18(27-17)22(3,4)5)26-20-16(19(24)30)11-25-21(28-20)29-8-6-7-14(23)12-29/h13-18,20-21,25-28H,6-12,23H2,1-5H3,(H2,24,30)/t14-,15?,16?,17?,18?,20?,21?/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-tert-butyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-tert-butyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide has a molecular weight of 423.65 g/mol, XLogP of 0.09, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-tert-butyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 162462808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).