(6Z,9E)-4-amino-9-fluoro-N-[(4S)-5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2,6-dimethyl-1,2,3,4,5,8-hexahydro-1,5-diazecine-3-carboxamide

C27H48F2N8O — CID 155150782

IUPAC(6Z,9E)-4-amino-9-fluoro-N-[(4S)-5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2,6-dimethyl-1,2,3,4,5,8-hexahydro-1,5-diazecine-3-carboxamide
SMILESC/C1=C/C/C(F)=C\NC(C)C(C(=O)NC2CNCC(F)[C@H]2N2CCC(CN3CCN(C)CC3)CC2)C(N)N1
InChIInChI=1S/C27H48F2N8O/c1-18-4-5-21(28)14-32-19(2)24(26(30)33-18)27(38)34-23-16-31-15-22(29)25(23)37-8-6-20(7-9-37)17-36-12-10-35(3)11-13-36/h4,14,19-20,22-26,31-33H,5-13,15-17,30H2,1-3H3,(H,34,38)/b18-4-,21-14+/t19?,22?,23?,24?,25-,26?/m1/s1
InChIKeyWVANSAHDHGMCKJ-DGAZCFBKSA-N
MW538.73 g/mol
LogP0.33
Rot. Bonds5

About (6Z,9E)-4-amino-9-fluoro-N-[(4S)-5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2,6-dimethyl-1,2,3,4,5,8-hexahydro-1,5-diazecine-3-carboxamide

(6Z,9E)-4-amino-9-fluoro-N-[(4S)-5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2,6-dimethyl-1,2,3,4,5,8-hexahydro-1,5-diazecine-3-carboxamide (PubChem CID 155150782) has the molecular formula C27H48F2N8O and a molecular weight of 538.73 g/mol. Its IUPAC name is (6Z,9E)-4-amino-9-fluoro-N-[(4S)-5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2,6-dimethyl-1,2,3,4,5,8-hexahydro-1,5-diazecine-3-carboxamide.

Molecular Properties

Compound Name(6Z,9E)-4-amino-9-fluoro-N-[(4S)-5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2,6-dimethyl-1,2,3,4,5,8-hexahydro-1,5-diazecine-3-carboxamide
PubChem CID155150782
Molecular FormulaC27H48F2N8O
Molecular Weight538.73 g/mol
Exact Mass538.39
IUPAC Name(6Z,9E)-4-amino-9-fluoro-N-[(4S)-5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2,6-dimethyl-1,2,3,4,5,8-hexahydro-1,5-diazecine-3-carboxamide
SMILESC/C1=C/C/C(F)=C\NC(C)C(C(=O)NC2CNCC(F)[C@H]2N2CCC(CN3CCN(C)CC3)CC2)C(N)N1
InChIInChI=1S/C27H48F2N8O/c1-18-4-5-21(28)14-32-19(2)24(26(30)33-18)27(38)34-23-16-31-15-22(29)25(23)37-8-6-20(7-9-37)17-36-12-10-35(3)11-13-36/h4,14,19-20,22-26,31-33H,5-13,15-17,30H2,1-3H3,(H,34,38)/b18-4-,21-14+/t19?,22?,23?,24?,25-,26?/m1/s1
InChIKeyWVANSAHDHGMCKJ-DGAZCFBKSA-N
XLogP0.33
TPSA100.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.73
LogP ≤ 50.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (6Z,9E)-4-amino-9-fluoro-N-[(4S)-5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2,6-dimethyl-1,2,3,4,5,8-hexahydro-1,5-diazecine-3-carboxamide with MolForge

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Related Compounds

4-amino-9-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]piperidin-3-yl]-6-hexan-3-yl-2-methyl-1,5-diazecane-3-carboxamide
CID 134321857
2-amino-6-fluoro-N-[5-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643746
2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3S)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643831
N-[4-(4-acetylpiperazin-1-yl)-5-fluoropiperidin-3-yl]-2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643814
2-amino-N-[4-[4-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140644191
N-methyl-4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxamide
CID 162766916
3,3-diamino-2-[(11E)-11-fluoro-9-azaspiro[5.7]tridec-11-en-8-yl]-N-[5-fluoro-4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]piperidin-3-yl]propanamide
CID 155150588
2-amino-5-cyclohexyl-N-[4-[4-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 138645679
N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]acetamide
CID 56806097
2-amino-6-fluoro-N-[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643788
1-[4-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyrimidin-5-yl]ethanone
CID 137341546
N-[(1R)-1-(3,5-difluorophenyl)ethyl]-4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxamide
CID 126446250

Frequently Asked Questions

What is the IUPAC name of (6Z,9E)-4-amino-9-fluoro-N-[(4S)-5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2,6-dimethyl-1,2,3,4,5,8-hexahydro-1,5-diazecine-3-carboxamide?
The IUPAC name of (6Z,9E)-4-amino-9-fluoro-N-[(4S)-5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2,6-dimethyl-1,2,3,4,5,8-hexahydro-1,5-diazecine-3-carboxamide (CID 155150782) is (6Z,9E)-4-amino-9-fluoro-N-[(4S)-5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2,6-dimethyl-1,2,3,4,5,8-hexahydro-1,5-diazecine-3-carboxamide.
What is the SMILES notation for (6Z,9E)-4-amino-9-fluoro-N-[(4S)-5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2,6-dimethyl-1,2,3,4,5,8-hexahydro-1,5-diazecine-3-carboxamide?
The canonical SMILES for (6Z,9E)-4-amino-9-fluoro-N-[(4S)-5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2,6-dimethyl-1,2,3,4,5,8-hexahydro-1,5-diazecine-3-carboxamide is C/C1=C/C/C(F)=C\NC(C)C(C(=O)NC2CNCC(F)[C@H]2N2CCC(CN3CCN(C)CC3)CC2)C(N)N1.
What is the InChIKey of (6Z,9E)-4-amino-9-fluoro-N-[(4S)-5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2,6-dimethyl-1,2,3,4,5,8-hexahydro-1,5-diazecine-3-carboxamide?
The InChIKey is WVANSAHDHGMCKJ-DGAZCFBKSA-N. The full InChI is InChI=1S/C27H48F2N8O/c1-18-4-5-21(28)14-32-19(2)24(26(30)33-18)27(38)34-23-16-31-15-22(29)25(23)37-8-6-20(7-9-37)17-36-12-10-35(3)11-13-36/h4,14,19-20,22-26,31-33H,5-13,15-17,30H2,1-3H3,(H,34,38)/b18-4-,21-14+/t19?,22?,23?,24?,25-,26?/m1/s1.
What are the key properties of (6Z,9E)-4-amino-9-fluoro-N-[(4S)-5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2,6-dimethyl-1,2,3,4,5,8-hexahydro-1,5-diazecine-3-carboxamide?
(6Z,9E)-4-amino-9-fluoro-N-[(4S)-5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2,6-dimethyl-1,2,3,4,5,8-hexahydro-1,5-diazecine-3-carboxamide has a molecular weight of 538.73 g/mol, XLogP of 0.33, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9E)-4-amino-9-fluoro-N-[(4S)-5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2,6-dimethyl-1,2,3,4,5,8-hexahydro-1,5-diazecine-3-carboxamide is sourced from PubChem (CID 155150782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).