ethane;2-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-9-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8,10,11-hexahydropyrimido[4,5-d]azonin-4-amine

C29H35F6N7 — CID 143545547

IUPACethane;2-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-9-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8,10,11-hexahydropyrimido[4,5-d]azonin-4-amine
SMILESCC.FC(F)(F)c1ccc(Nc2nc(N3CCNCC3)nc3c2CCCCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIInChI=1S/C27H29F6N7.C2H6/c28-26(29,30)18-6-8-19(9-7-18)36-23-20-4-1-2-14-39(24-21(27(31,32)33)5-3-11-35-24)15-10-22(20)37-25(38-23)40-16-12-34-13-17-40;1-2/h3,5-9,11,34H,1-2,4,10,12-17H2,(H,36,37,38);1-2H3
InChIKeyKERMYTYGCQAGOW-UHFFFAOYSA-N
MW595.64 g/mol
LogP6.47
Rot. Bonds4

About ethane;2-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-9-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8,10,11-hexahydropyrimido[4,5-d]azonin-4-amine

ethane;2-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-9-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8,10,11-hexahydropyrimido[4,5-d]azonin-4-amine (PubChem CID 143545547) has the molecular formula C29H35F6N7 and a molecular weight of 595.64 g/mol. Its IUPAC name is ethane;2-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-9-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8,10,11-hexahydropyrimido[4,5-d]azonin-4-amine.

Molecular Properties

Compound Nameethane;2-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-9-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8,10,11-hexahydropyrimido[4,5-d]azonin-4-amine
PubChem CID143545547
Molecular FormulaC29H35F6N7
Molecular Weight595.64 g/mol
Exact Mass595.29
IUPAC Nameethane;2-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-9-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8,10,11-hexahydropyrimido[4,5-d]azonin-4-amine
SMILESCC.FC(F)(F)c1ccc(Nc2nc(N3CCNCC3)nc3c2CCCCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIInChI=1S/C27H29F6N7.C2H6/c28-26(29,30)18-6-8-19(9-7-18)36-23-20-4-1-2-14-39(24-21(27(31,32)33)5-3-11-35-24)15-10-22(20)37-25(38-23)40-16-12-34-13-17-40;1-2/h3,5-9,11,34H,1-2,4,10,12-17H2,(H,36,37,38);1-2H3
InChIKeyKERMYTYGCQAGOW-UHFFFAOYSA-N
XLogP6.47
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.64
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethane;2-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-9-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8,10,11-hexahydropyrimido[4,5-d]azonin-4-amine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;2-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-9-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8,10,11-hexahydropyrimido[4,5-d]azonin-4-amine?
The IUPAC name of ethane;2-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-9-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8,10,11-hexahydropyrimido[4,5-d]azonin-4-amine (CID 143545547) is ethane;2-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-9-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8,10,11-hexahydropyrimido[4,5-d]azonin-4-amine.
What is the SMILES notation for ethane;2-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-9-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8,10,11-hexahydropyrimido[4,5-d]azonin-4-amine?
The canonical SMILES for ethane;2-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-9-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8,10,11-hexahydropyrimido[4,5-d]azonin-4-amine is CC.FC(F)(F)c1ccc(Nc2nc(N3CCNCC3)nc3c2CCCCN(c2ncccc2C(F)(F)F)CC3)cc1.
What is the InChIKey of ethane;2-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-9-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8,10,11-hexahydropyrimido[4,5-d]azonin-4-amine?
The InChIKey is KERMYTYGCQAGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F6N7.C2H6/c28-26(29,30)18-6-8-19(9-7-18)36-23-20-4-1-2-14-39(24-21(27(31,32)33)5-3-11-35-24)15-10-22(20)37-25(38-23)40-16-12-34-13-17-40;1-2/h3,5-9,11,34H,1-2,4,10,12-17H2,(H,36,37,38);1-2H3.
What are the key properties of ethane;2-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-9-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8,10,11-hexahydropyrimido[4,5-d]azonin-4-amine?
ethane;2-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-9-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8,10,11-hexahydropyrimido[4,5-d]azonin-4-amine has a molecular weight of 595.64 g/mol, XLogP of 6.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-9-[3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8,10,11-hexahydropyrimido[4,5-d]azonin-4-amine is sourced from PubChem (CID 143545547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).