2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(1-cyanocyclopropyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide

C23H41N7O — CID 162462839

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(1-cyanocyclopropyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide
SMILESCC(C)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C2(C#N)CC2)C1
InChIInChI=1S/C23H41N7O/c1-14(2)15-8-16(23(13-24)5-6-23)10-18(9-15)28-21-19(20(26)31)11-27-22(29-21)30-7-3-4-17(25)12-30/h14-19,21-22,27-29H,3-12,25H2,1-2H3,(H2,26,31)/t15?,16?,17-,18?,19?,21?,22?/m0/s1
InChIKeyJXMFYYTVWLPQOU-DRVDAXMPSA-N
MW431.63 g/mol
LogP0.65
Rot. Bonds6

About 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(1-cyanocyclopropyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide

2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(1-cyanocyclopropyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide (PubChem CID 162462839) has the molecular formula C23H41N7O and a molecular weight of 431.63 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(1-cyanocyclopropyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(1-cyanocyclopropyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide
PubChem CID162462839
Molecular FormulaC23H41N7O
Molecular Weight431.63 g/mol
Exact Mass431.34
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(1-cyanocyclopropyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide
SMILESCC(C)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C2(C#N)CC2)C1
InChIInChI=1S/C23H41N7O/c1-14(2)15-8-16(23(13-24)5-6-23)10-18(9-15)28-21-19(20(26)31)11-27-22(29-21)30-7-3-4-17(25)12-30/h14-19,21-22,27-29H,3-12,25H2,1-2H3,(H2,26,31)/t15?,16?,17-,18?,19?,21?,22?/m0/s1
InChIKeyJXMFYYTVWLPQOU-DRVDAXMPSA-N
XLogP0.65
TPSA132.23 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 50.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(1-cyanocyclopropyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(1-cyanocyclopropyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide (CID 162462839) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(1-cyanocyclopropyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(1-cyanocyclopropyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(1-cyanocyclopropyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide is CC(C)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C2(C#N)CC2)C1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(1-cyanocyclopropyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The InChIKey is JXMFYYTVWLPQOU-DRVDAXMPSA-N. The full InChI is InChI=1S/C23H41N7O/c1-14(2)15-8-16(23(13-24)5-6-23)10-18(9-15)28-21-19(20(26)31)11-27-22(29-21)30-7-3-4-17(25)12-30/h14-19,21-22,27-29H,3-12,25H2,1-2H3,(H2,26,31)/t15?,16?,17-,18?,19?,21?,22?/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(1-cyanocyclopropyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(1-cyanocyclopropyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide has a molecular weight of 431.63 g/mol, XLogP of 0.65, 6 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-(1-cyanocyclopropyl)-5-propan-2-ylcyclohexyl]amino]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 162462839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).