4-N-[(2R)-3,3-dimethylbutan-2-yl]-2-N-(3,5-dimethylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazoline-2,4-diamine

C27H35N5 — CID 160517169

IUPAC4-N-[(2R)-3,3-dimethylbutan-2-yl]-2-N-(3,5-dimethylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazoline-2,4-diamine
SMILESCc1cc(C)cc(Nc2nc(N[C@H](C)C(C)(C)C)c3cccc(C4=CCNCC4)c3n2)c1
InChIInChI=1S/C27H35N5/c1-17-14-18(2)16-21(15-17)30-26-31-24-22(20-10-12-28-13-11-20)8-7-9-23(24)25(32-26)29-19(3)27(4,5)6/h7-10,14-16,19,28H,11-13H2,1-6H3,(H2,29,30,31,32)/t19-/m1/s1
InChIKeyYIVUFENXTOHQBQ-LJQANCHMSA-N
MW429.61 g/mol
LogP6.21
Rot. Bonds5

About 4-N-[(2R)-3,3-dimethylbutan-2-yl]-2-N-(3,5-dimethylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazoline-2,4-diamine

4-N-[(2R)-3,3-dimethylbutan-2-yl]-2-N-(3,5-dimethylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazoline-2,4-diamine (PubChem CID 160517169) has the molecular formula C27H35N5 and a molecular weight of 429.61 g/mol. Its IUPAC name is 4-N-[(2R)-3,3-dimethylbutan-2-yl]-2-N-(3,5-dimethylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-[(2R)-3,3-dimethylbutan-2-yl]-2-N-(3,5-dimethylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazoline-2,4-diamine
PubChem CID160517169
Molecular FormulaC27H35N5
Molecular Weight429.61 g/mol
Exact Mass429.29
IUPAC Name4-N-[(2R)-3,3-dimethylbutan-2-yl]-2-N-(3,5-dimethylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazoline-2,4-diamine
SMILESCc1cc(C)cc(Nc2nc(N[C@H](C)C(C)(C)C)c3cccc(C4=CCNCC4)c3n2)c1
InChIInChI=1S/C27H35N5/c1-17-14-18(2)16-21(15-17)30-26-31-24-22(20-10-12-28-13-11-20)8-7-9-23(24)25(32-26)29-19(3)27(4,5)6/h7-10,14-16,19,28H,11-13H2,1-6H3,(H2,29,30,31,32)/t19-/m1/s1
InChIKeyYIVUFENXTOHQBQ-LJQANCHMSA-N
XLogP6.21
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(2R)-3,3-dimethylbutan-2-yl]-2-N-(3,5-dimethylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazoline-2,4-diamine?
The IUPAC name of 4-N-[(2R)-3,3-dimethylbutan-2-yl]-2-N-(3,5-dimethylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazoline-2,4-diamine (CID 160517169) is 4-N-[(2R)-3,3-dimethylbutan-2-yl]-2-N-(3,5-dimethylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-[(2R)-3,3-dimethylbutan-2-yl]-2-N-(3,5-dimethylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazoline-2,4-diamine?
The canonical SMILES for 4-N-[(2R)-3,3-dimethylbutan-2-yl]-2-N-(3,5-dimethylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazoline-2,4-diamine is Cc1cc(C)cc(Nc2nc(N[C@H](C)C(C)(C)C)c3cccc(C4=CCNCC4)c3n2)c1.
What is the InChIKey of 4-N-[(2R)-3,3-dimethylbutan-2-yl]-2-N-(3,5-dimethylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazoline-2,4-diamine?
The InChIKey is YIVUFENXTOHQBQ-LJQANCHMSA-N. The full InChI is InChI=1S/C27H35N5/c1-17-14-18(2)16-21(15-17)30-26-31-24-22(20-10-12-28-13-11-20)8-7-9-23(24)25(32-26)29-19(3)27(4,5)6/h7-10,14-16,19,28H,11-13H2,1-6H3,(H2,29,30,31,32)/t19-/m1/s1.
What are the key properties of 4-N-[(2R)-3,3-dimethylbutan-2-yl]-2-N-(3,5-dimethylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazoline-2,4-diamine?
4-N-[(2R)-3,3-dimethylbutan-2-yl]-2-N-(3,5-dimethylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazoline-2,4-diamine has a molecular weight of 429.61 g/mol, XLogP of 6.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2R)-3,3-dimethylbutan-2-yl]-2-N-(3,5-dimethylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazoline-2,4-diamine is sourced from PubChem (CID 160517169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).