N-(4-tert-butylphenyl)-7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]quinazolin-4-amine

C30H34ClN5O — CID 58665877

IUPACN-(4-tert-butylphenyl)-7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]quinazolin-4-amine
SMILESC[C@H]1CN(Cc2nc(Nc3ccc(C(C)(C)C)cc3)c3ccc(-c4ncccc4Cl)cc3n2)C[C@H](C)O1
InChIInChI=1S/C30H34ClN5O/c1-19-16-36(17-20(2)37-19)18-27-34-26-15-21(28-25(31)7-6-14-32-28)8-13-24(26)29(35-27)33-23-11-9-22(10-12-23)30(3,4)5/h6-15,19-20H,16-18H2,1-5H3,(H,33,34,35)/t19-,20-/m0/s1
InChIKeyHYKBPDCCDOBXEF-PMACEKPBSA-N
MW516.09 g/mol
LogP7.00
Rot. Bonds5

About N-(4-tert-butylphenyl)-7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]quinazolin-4-amine

N-(4-tert-butylphenyl)-7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]quinazolin-4-amine (PubChem CID 58665877) has the molecular formula C30H34ClN5O and a molecular weight of 516.09 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]quinazolin-4-amine
PubChem CID58665877
Molecular FormulaC30H34ClN5O
Molecular Weight516.09 g/mol
Exact Mass515.25
IUPAC NameN-(4-tert-butylphenyl)-7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]quinazolin-4-amine
SMILESC[C@H]1CN(Cc2nc(Nc3ccc(C(C)(C)C)cc3)c3ccc(-c4ncccc4Cl)cc3n2)C[C@H](C)O1
InChIInChI=1S/C30H34ClN5O/c1-19-16-36(17-20(2)37-19)18-27-34-26-15-21(28-25(31)7-6-14-32-28)8-13-24(26)29(35-27)33-23-11-9-22(10-12-23)30(3,4)5/h6-15,19-20H,16-18H2,1-5H3,(H,33,34,35)/t19-,20-/m0/s1
InChIKeyHYKBPDCCDOBXEF-PMACEKPBSA-N
XLogP7.00
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.09
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-(3-chloro-2-pyridinyl)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-propan-2-ylphenyl)quinazolin-4-amine
CID 58665872
7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
CID 58665908
7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-propan-2-ylsulfonylphenyl)quinazolin-4-amine
CID 58665875
7-(3-chloro-2-pyridinyl)-N-(4-ethylphenyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]quinazolin-4-amine
CID 142268884
2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 58665873
2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
CID 11672343
2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 142908874
N-[2-(2-chlorophenyl)ethyl]-7-(3-chloro-2-pyridinyl)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrido[3,2-d]pyrimidin-4-amine
CID 11606107
7-bromo-2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 23537157
N-(6-tert-butyl-3-pyridinyl)-7-(3-chloro-2-pyridinyl)-2-(methoxymethyl)quinazolin-4-amine
CID 10410643
1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-4-carboxamide
CID 23537006
[(3S)-1-[[7-(3-methyl-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]methyl]pyrrolidin-3-yl]methanol
CID 58665862

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]quinazolin-4-amine?
The IUPAC name of N-(4-tert-butylphenyl)-7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]quinazolin-4-amine (CID 58665877) is N-(4-tert-butylphenyl)-7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]quinazolin-4-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]quinazolin-4-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]quinazolin-4-amine is C[C@H]1CN(Cc2nc(Nc3ccc(C(C)(C)C)cc3)c3ccc(-c4ncccc4Cl)cc3n2)C[C@H](C)O1.
What is the InChIKey of N-(4-tert-butylphenyl)-7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]quinazolin-4-amine?
The InChIKey is HYKBPDCCDOBXEF-PMACEKPBSA-N. The full InChI is InChI=1S/C30H34ClN5O/c1-19-16-36(17-20(2)37-19)18-27-34-26-15-21(28-25(31)7-6-14-32-28)8-13-24(26)29(35-27)33-23-11-9-22(10-12-23)30(3,4)5/h6-15,19-20H,16-18H2,1-5H3,(H,33,34,35)/t19-,20-/m0/s1.
What are the key properties of N-(4-tert-butylphenyl)-7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]quinazolin-4-amine?
N-(4-tert-butylphenyl)-7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]quinazolin-4-amine has a molecular weight of 516.09 g/mol, XLogP of 7.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]quinazolin-4-amine is sourced from PubChem (CID 58665877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).