7-(3-chloro-2-pyridinyl)-N-(4-ethylphenyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]quinazolin-4-amine

C27H28ClN5O — CID 142268884

IUPAC7-(3-chloro-2-pyridinyl)-N-(4-ethylphenyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]quinazolin-4-amine
SMILESCCc1ccc(Nc2nc(CN3CCO[C@@H](C)C3)nc3cc(-c4ncccc4Cl)ccc23)cc1
InChIInChI=1S/C27H28ClN5O/c1-3-19-6-9-21(10-7-19)30-27-22-11-8-20(26-23(28)5-4-12-29-26)15-24(22)31-25(32-27)17-33-13-14-34-18(2)16-33/h4-12,15,18H,3,13-14,16-17H2,1-2H3,(H,30,31,32)/t18-/m0/s1
InChIKeyVQCSSCORPXGUAS-SFHVURJKSA-N
MW474.01 g/mol
LogP5.87
Rot. Bonds6

About 7-(3-chloro-2-pyridinyl)-N-(4-ethylphenyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]quinazolin-4-amine

7-(3-chloro-2-pyridinyl)-N-(4-ethylphenyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]quinazolin-4-amine (PubChem CID 142268884) has the molecular formula C27H28ClN5O and a molecular weight of 474.01 g/mol. Its IUPAC name is 7-(3-chloro-2-pyridinyl)-N-(4-ethylphenyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]quinazolin-4-amine.

Molecular Properties

Compound Name7-(3-chloro-2-pyridinyl)-N-(4-ethylphenyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]quinazolin-4-amine
PubChem CID142268884
Molecular FormulaC27H28ClN5O
Molecular Weight474.01 g/mol
Exact Mass473.20
IUPAC Name7-(3-chloro-2-pyridinyl)-N-(4-ethylphenyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]quinazolin-4-amine
SMILESCCc1ccc(Nc2nc(CN3CCO[C@@H](C)C3)nc3cc(-c4ncccc4Cl)ccc23)cc1
InChIInChI=1S/C27H28ClN5O/c1-3-19-6-9-21(10-7-19)30-27-22-11-8-20(26-23(28)5-4-12-29-26)15-24(22)31-25(32-27)17-33-13-14-34-18(2)16-33/h4-12,15,18H,3,13-14,16-17H2,1-2H3,(H,30,31,32)/t18-/m0/s1
InChIKeyVQCSSCORPXGUAS-SFHVURJKSA-N
XLogP5.87
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.01
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-pyridinyl)-N-(4-ethylphenyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]quinazolin-4-amine?
The IUPAC name of 7-(3-chloro-2-pyridinyl)-N-(4-ethylphenyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]quinazolin-4-amine (CID 142268884) is 7-(3-chloro-2-pyridinyl)-N-(4-ethylphenyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]quinazolin-4-amine.
What is the SMILES notation for 7-(3-chloro-2-pyridinyl)-N-(4-ethylphenyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]quinazolin-4-amine?
The canonical SMILES for 7-(3-chloro-2-pyridinyl)-N-(4-ethylphenyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]quinazolin-4-amine is CCc1ccc(Nc2nc(CN3CCO[C@@H](C)C3)nc3cc(-c4ncccc4Cl)ccc23)cc1.
What is the InChIKey of 7-(3-chloro-2-pyridinyl)-N-(4-ethylphenyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]quinazolin-4-amine?
The InChIKey is VQCSSCORPXGUAS-SFHVURJKSA-N. The full InChI is InChI=1S/C27H28ClN5O/c1-3-19-6-9-21(10-7-19)30-27-22-11-8-20(26-23(28)5-4-12-29-26)15-24(22)31-25(32-27)17-33-13-14-34-18(2)16-33/h4-12,15,18H,3,13-14,16-17H2,1-2H3,(H,30,31,32)/t18-/m0/s1.
What are the key properties of 7-(3-chloro-2-pyridinyl)-N-(4-ethylphenyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]quinazolin-4-amine?
7-(3-chloro-2-pyridinyl)-N-(4-ethylphenyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]quinazolin-4-amine has a molecular weight of 474.01 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-2-pyridinyl)-N-(4-ethylphenyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]quinazolin-4-amine is sourced from PubChem (CID 142268884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).