(2Z)-2-[4-[5-[1-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)ethenyliminomethyl]-6-(fluoromethyl)-2-methoxypyrimidin-4-yl]-1,4-diazepan-2-ylidene]ethanimidamide

C28H31F2N7O2 — CID 167120089

IUPAC(2Z)-2-[4-[5-[1-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)ethenyliminomethyl]-6-(fluoromethyl)-2-methoxypyrimidin-4-yl]-1,4-diazepan-2-ylidene]ethanimidamide
SMILES[H]/N=C(N)/C=C1/CN(c2nc(OC)nc(CF)c2/C=N/C(=C)c2cc(O)cc3ccc(F)c(CC)c23)CCCN1
InChIInChI=1S/C28H31F2N7O2/c1-4-20-23(30)7-6-17-10-19(38)12-21(26(17)20)16(2)34-14-22-24(13-29)35-28(39-3)36-27(22)37-9-5-8-33-18(15-37)11-25(31)32/h6-7,10-12,14,33,38H,2,4-5,8-9,13,15H2,1,3H3,(H3,31,32)/b18-11-,34-14+
InChIKeyYTPILPPQSSSASP-QPKSSBILSA-N
MW535.60 g/mol
LogP4.22
Rot. Bonds8

About (2Z)-2-[4-[5-[1-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)ethenyliminomethyl]-6-(fluoromethyl)-2-methoxypyrimidin-4-yl]-1,4-diazepan-2-ylidene]ethanimidamide

(2Z)-2-[4-[5-[1-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)ethenyliminomethyl]-6-(fluoromethyl)-2-methoxypyrimidin-4-yl]-1,4-diazepan-2-ylidene]ethanimidamide (PubChem CID 167120089) has the molecular formula C28H31F2N7O2 and a molecular weight of 535.60 g/mol. Its IUPAC name is (2Z)-2-[4-[5-[1-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)ethenyliminomethyl]-6-(fluoromethyl)-2-methoxypyrimidin-4-yl]-1,4-diazepan-2-ylidene]ethanimidamide.

Molecular Properties

Compound Name(2Z)-2-[4-[5-[1-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)ethenyliminomethyl]-6-(fluoromethyl)-2-methoxypyrimidin-4-yl]-1,4-diazepan-2-ylidene]ethanimidamide
PubChem CID167120089
Molecular FormulaC28H31F2N7O2
Molecular Weight535.60 g/mol
Exact Mass535.25
IUPAC Name(2Z)-2-[4-[5-[1-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)ethenyliminomethyl]-6-(fluoromethyl)-2-methoxypyrimidin-4-yl]-1,4-diazepan-2-ylidene]ethanimidamide
SMILES[H]/N=C(N)/C=C1/CN(c2nc(OC)nc(CF)c2/C=N/C(=C)c2cc(O)cc3ccc(F)c(CC)c23)CCCN1
InChIInChI=1S/C28H31F2N7O2/c1-4-20-23(30)7-6-17-10-19(38)12-21(26(17)20)16(2)34-14-22-24(13-29)35-28(39-3)36-27(22)37-9-5-8-33-18(15-37)11-25(31)32/h6-7,10-12,14,33,38H,2,4-5,8-9,13,15H2,1,3H3,(H3,31,32)/b18-11-,34-14+
InChIKeyYTPILPPQSSSASP-QPKSSBILSA-N
XLogP4.22
TPSA132.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[4-[5-[1-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)ethenyliminomethyl]-6-(fluoromethyl)-2-methoxypyrimidin-4-yl]-1,4-diazepan-2-ylidene]ethanimidamide?
The IUPAC name of (2Z)-2-[4-[5-[1-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)ethenyliminomethyl]-6-(fluoromethyl)-2-methoxypyrimidin-4-yl]-1,4-diazepan-2-ylidene]ethanimidamide (CID 167120089) is (2Z)-2-[4-[5-[1-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)ethenyliminomethyl]-6-(fluoromethyl)-2-methoxypyrimidin-4-yl]-1,4-diazepan-2-ylidene]ethanimidamide.
What is the SMILES notation for (2Z)-2-[4-[5-[1-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)ethenyliminomethyl]-6-(fluoromethyl)-2-methoxypyrimidin-4-yl]-1,4-diazepan-2-ylidene]ethanimidamide?
The canonical SMILES for (2Z)-2-[4-[5-[1-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)ethenyliminomethyl]-6-(fluoromethyl)-2-methoxypyrimidin-4-yl]-1,4-diazepan-2-ylidene]ethanimidamide is [H]/N=C(N)/C=C1/CN(c2nc(OC)nc(CF)c2/C=N/C(=C)c2cc(O)cc3ccc(F)c(CC)c23)CCCN1.
What is the InChIKey of (2Z)-2-[4-[5-[1-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)ethenyliminomethyl]-6-(fluoromethyl)-2-methoxypyrimidin-4-yl]-1,4-diazepan-2-ylidene]ethanimidamide?
The InChIKey is YTPILPPQSSSASP-QPKSSBILSA-N. The full InChI is InChI=1S/C28H31F2N7O2/c1-4-20-23(30)7-6-17-10-19(38)12-21(26(17)20)16(2)34-14-22-24(13-29)35-28(39-3)36-27(22)37-9-5-8-33-18(15-37)11-25(31)32/h6-7,10-12,14,33,38H,2,4-5,8-9,13,15H2,1,3H3,(H3,31,32)/b18-11-,34-14+.
What are the key properties of (2Z)-2-[4-[5-[1-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)ethenyliminomethyl]-6-(fluoromethyl)-2-methoxypyrimidin-4-yl]-1,4-diazepan-2-ylidene]ethanimidamide?
(2Z)-2-[4-[5-[1-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)ethenyliminomethyl]-6-(fluoromethyl)-2-methoxypyrimidin-4-yl]-1,4-diazepan-2-ylidene]ethanimidamide has a molecular weight of 535.60 g/mol, XLogP of 4.22, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[4-[5-[1-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)ethenyliminomethyl]-6-(fluoromethyl)-2-methoxypyrimidin-4-yl]-1,4-diazepan-2-ylidene]ethanimidamide is sourced from PubChem (CID 167120089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).