2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

C26H27ClFN7O — CID 58075297

IUPAC2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine
SMILESCCN(C)c1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1CCNC2c1ccc(F)cc1
InChIInChI=1S/C26H27ClFN7O/c1-4-34(2)25-19-11-12-29-23(16-5-7-17(28)8-6-16)24(19)32-26(33-25)31-18-9-10-20(21(13-18)36-3)35-14-22(27)30-15-35/h5-10,13-15,23,29H,4,11-12H2,1-3H3,(H,31,32,33)
InChIKeyFHSAIHYGRYEDBG-UHFFFAOYSA-N
MW508.00 g/mol
LogP4.90
Rot. Bonds7

About 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine (PubChem CID 58075297) has the molecular formula C26H27ClFN7O and a molecular weight of 508.00 g/mol. Its IUPAC name is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine
PubChem CID58075297
Molecular FormulaC26H27ClFN7O
Molecular Weight508.00 g/mol
Exact Mass507.19
IUPAC Name2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine
SMILESCCN(C)c1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1CCNC2c1ccc(F)cc1
InChIInChI=1S/C26H27ClFN7O/c1-4-34(2)25-19-11-12-29-23(16-5-7-17(28)8-6-16)24(19)32-26(33-25)31-18-9-10-20(21(13-18)36-3)35-14-22(27)30-15-35/h5-10,13-15,23,29H,4,11-12H2,1-3H3,(H,31,32,33)
InChIKeyFHSAIHYGRYEDBG-UHFFFAOYSA-N
XLogP4.90
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine (CID 58075297) is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine is CCN(C)c1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1CCNC2c1ccc(F)cc1.
What is the InChIKey of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine?
The InChIKey is FHSAIHYGRYEDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN7O/c1-4-34(2)25-19-11-12-29-23(16-5-7-17(28)8-6-16)24(19)32-26(33-25)31-18-9-10-20(21(13-18)36-3)35-14-22(27)30-15-35/h5-10,13-15,23,29H,4,11-12H2,1-3H3,(H,31,32,33).
What are the key properties of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine?
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine has a molecular weight of 508.00 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 58075297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).