8-(2-aminoethyl)-2-N-(3-fluoro-5-methylphenyl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine

C23H24FN5S — CID 142474357

IUPAC8-(2-aminoethyl)-2-N-(3-fluoro-5-methylphenyl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine
SMILESCc1cc(F)cc(Nc2nc(N[C@H](C)c3cccs3)c3cccc(CCN)c3n2)c1
InChIInChI=1S/C23H24FN5S/c1-14-11-17(24)13-18(12-14)27-23-28-21-16(8-9-25)5-3-6-19(21)22(29-23)26-15(2)20-7-4-10-30-20/h3-7,10-13,15H,8-9,25H2,1-2H3,(H2,26,27,28,29)/t15-/m1/s1
InChIKeyMKGFGVBMRBQGKE-OAHLLOKOSA-N
MW421.55 g/mol
LogP5.56
Rot. Bonds7

About 8-(2-aminoethyl)-2-N-(3-fluoro-5-methylphenyl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine

8-(2-aminoethyl)-2-N-(3-fluoro-5-methylphenyl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine (PubChem CID 142474357) has the molecular formula C23H24FN5S and a molecular weight of 421.55 g/mol. Its IUPAC name is 8-(2-aminoethyl)-2-N-(3-fluoro-5-methylphenyl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name8-(2-aminoethyl)-2-N-(3-fluoro-5-methylphenyl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine
PubChem CID142474357
Molecular FormulaC23H24FN5S
Molecular Weight421.55 g/mol
Exact Mass421.17
IUPAC Name8-(2-aminoethyl)-2-N-(3-fluoro-5-methylphenyl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine
SMILESCc1cc(F)cc(Nc2nc(N[C@H](C)c3cccs3)c3cccc(CCN)c3n2)c1
InChIInChI=1S/C23H24FN5S/c1-14-11-17(24)13-18(12-14)27-23-28-21-16(8-9-25)5-3-6-19(21)22(29-23)26-15(2)20-7-4-10-30-20/h3-7,10-13,15H,8-9,25H2,1-2H3,(H2,26,27,28,29)/t15-/m1/s1
InChIKeyMKGFGVBMRBQGKE-OAHLLOKOSA-N
XLogP5.56
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.55
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(2-aminoethyl)-2-N-(3-fluoro-5-methylphenyl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine?
The IUPAC name of 8-(2-aminoethyl)-2-N-(3-fluoro-5-methylphenyl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine (CID 142474357) is 8-(2-aminoethyl)-2-N-(3-fluoro-5-methylphenyl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine.
What is the SMILES notation for 8-(2-aminoethyl)-2-N-(3-fluoro-5-methylphenyl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine?
The canonical SMILES for 8-(2-aminoethyl)-2-N-(3-fluoro-5-methylphenyl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine is Cc1cc(F)cc(Nc2nc(N[C@H](C)c3cccs3)c3cccc(CCN)c3n2)c1.
What is the InChIKey of 8-(2-aminoethyl)-2-N-(3-fluoro-5-methylphenyl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine?
The InChIKey is MKGFGVBMRBQGKE-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H24FN5S/c1-14-11-17(24)13-18(12-14)27-23-28-21-16(8-9-25)5-3-6-19(21)22(29-23)26-15(2)20-7-4-10-30-20/h3-7,10-13,15H,8-9,25H2,1-2H3,(H2,26,27,28,29)/t15-/m1/s1.
What are the key properties of 8-(2-aminoethyl)-2-N-(3-fluoro-5-methylphenyl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine?
8-(2-aminoethyl)-2-N-(3-fluoro-5-methylphenyl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine has a molecular weight of 421.55 g/mol, XLogP of 5.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminoethyl)-2-N-(3-fluoro-5-methylphenyl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine is sourced from PubChem (CID 142474357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).