2-[amino(dimethylamino)methyl]-3-[2-(2-cyanopropan-2-yl)nonyl-methylamino]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]butanamide

C31H61FN8O — CID 123399698

IUPAC2-[amino(dimethylamino)methyl]-3-[2-(2-cyanopropan-2-yl)nonyl-methylamino]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]butanamide
SMILESCCCCCCCC(CN(C)C(C)C(C(=O)NC1CNCC(F)C1N1CCN(C)CC1)C(N)N(C)C)C(C)(C)C#N
InChIInChI=1S/C31H61FN8O/c1-9-10-11-12-13-14-24(31(3,4)22-33)21-39(8)23(2)27(29(34)37(5)6)30(41)36-26-20-35-19-25(32)28(26)40-17-15-38(7)16-18-40/h23-29,35H,9-21,34H2,1-8H3,(H,36,41)
InChIKeyIZTSXYASNPSYEZ-UHFFFAOYSA-N
MW580.88 g/mol
LogP2.34
Rot. Bonds16

About 2-[amino(dimethylamino)methyl]-3-[2-(2-cyanopropan-2-yl)nonyl-methylamino]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]butanamide

2-[amino(dimethylamino)methyl]-3-[2-(2-cyanopropan-2-yl)nonyl-methylamino]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]butanamide (PubChem CID 123399698) has the molecular formula C31H61FN8O and a molecular weight of 580.88 g/mol. Its IUPAC name is 2-[amino(dimethylamino)methyl]-3-[2-(2-cyanopropan-2-yl)nonyl-methylamino]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]butanamide.

Molecular Properties

Compound Name2-[amino(dimethylamino)methyl]-3-[2-(2-cyanopropan-2-yl)nonyl-methylamino]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]butanamide
PubChem CID123399698
Molecular FormulaC31H61FN8O
Molecular Weight580.88 g/mol
Exact Mass580.50
IUPAC Name2-[amino(dimethylamino)methyl]-3-[2-(2-cyanopropan-2-yl)nonyl-methylamino]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]butanamide
SMILESCCCCCCCC(CN(C)C(C)C(C(=O)NC1CNCC(F)C1N1CCN(C)CC1)C(N)N(C)C)C(C)(C)C#N
InChIInChI=1S/C31H61FN8O/c1-9-10-11-12-13-14-24(31(3,4)22-33)21-39(8)23(2)27(29(34)37(5)6)30(41)36-26-20-35-19-25(32)28(26)40-17-15-38(7)16-18-40/h23-29,35H,9-21,34H2,1-8H3,(H,36,41)
InChIKeyIZTSXYASNPSYEZ-UHFFFAOYSA-N
XLogP2.34
TPSA103.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.88
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(2-cyanopropan-2-yl)-5-methylheptyl]amino]-2-(diaminomethyl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]butanamide
CID 163662688
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 152915086
3,3-diamino-2-[11-(cyanomethyl)-9-azaspiro[5.7]tridecan-8-yl]-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide
CID 155150696
2-[amino-(ethenylamino)methyl]-3-[(3-cyano-2-ethyl-3-methylbutyl)amino]-N-[4-(1-methylpiperidin-4-yl)piperidin-3-yl]butanamide
CID 156281145
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
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-[amino(dimethylamino)methyl]-3-[2-(2-cyanopropan-2-yl)nonyl-methylamino]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]butanamide?
The IUPAC name of 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) is 2-[amino(dimethylamino)methyl]-3-[2-(2-cyanopropan-2-yl)nonyl-methylamino]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]butanamide.
What is the SMILES notation for 2-[amino(dimethylamino)methyl]-3-[2-(2-cyanopropan-2-yl)nonyl-methylamino]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]butanamide?
The canonical SMILES for 2-[amino(dimethylamino)methyl]-3-[2-(2-cyanopropan-2-yl)nonyl-methylamino]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]butanamide is CCCCCCCC(CN(C)C(C)C(C(=O)NC1CNCC(F)C1N1CCN(C)CC1)C(N)N(C)C)C(C)(C)C#N.
What is the InChIKey of 2-[amino(dimethylamino)methyl]-3-[2-(2-cyanopropan-2-yl)nonyl-methylamino]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]butanamide?
The InChIKey is IZTSXYASNPSYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61FN8O/c1-9-10-11-12-13-14-24(31(3,4)22-33)21-39(8)23(2)27(29(34)37(5)6)30(41)36-26-20-35-19-25(32)28(26)40-17-15-38(7)16-18-40/h23-29,35H,9-21,34H2,1-8H3,(H,36,41).
What are the key properties of 2-[amino(dimethylamino)methyl]-3-[2-(2-cyanopropan-2-yl)nonyl-methylamino]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]butanamide?
2-[amino(dimethylamino)methyl]-3-[2-(2-cyanopropan-2-yl)nonyl-methylamino]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]butanamide has a molecular weight of 580.88 g/mol, XLogP of 2.34, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(dimethylamino)methyl]-3-[2-(2-cyanopropan-2-yl)nonyl-methylamino]-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]butanamide is sourced from PubChem (CID 123399698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).