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

C29H32ClN5O3S — CID 58665875

IUPAC7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-propan-2-ylsulfonylphenyl)quinazolin-4-amine
SMILESCC(C)S(=O)(=O)c1ccc(Nc2nc(CN3C[C@H](C)O[C@@H](C)C3)nc3cc(-c4ncccc4Cl)ccc23)cc1
InChIInChI=1S/C29H32ClN5O3S/c1-18(2)39(36,37)23-10-8-22(9-11-23)32-29-24-12-7-21(28-25(30)6-5-13-31-28)14-26(24)33-27(34-29)17-35-15-19(3)38-20(4)16-35/h5-14,18-20H,15-17H2,1-4H3,(H,32,33,34)/t19-,20-/m0/s1
InChIKeyJWWBHHCTSWGJBQ-PMACEKPBSA-N
MW566.13 g/mol
LogP5.88
Rot. Bonds7

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

7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-propan-2-ylsulfonylphenyl)quinazolin-4-amine (PubChem CID 58665875) has the molecular formula C29H32ClN5O3S and a molecular weight of 566.13 g/mol. Its IUPAC name is 7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-propan-2-ylsulfonylphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-propan-2-ylsulfonylphenyl)quinazolin-4-amine
PubChem CID58665875
Molecular FormulaC29H32ClN5O3S
Molecular Weight566.13 g/mol
Exact Mass565.19
IUPAC Name7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-propan-2-ylsulfonylphenyl)quinazolin-4-amine
SMILESCC(C)S(=O)(=O)c1ccc(Nc2nc(CN3C[C@H](C)O[C@@H](C)C3)nc3cc(-c4ncccc4Cl)ccc23)cc1
InChIInChI=1S/C29H32ClN5O3S/c1-18(2)39(36,37)23-10-8-22(9-11-23)32-29-24-12-7-21(28-25(30)6-5-13-31-28)14-26(24)33-27(34-29)17-35-15-19(3)38-20(4)16-35/h5-14,18-20H,15-17H2,1-4H3,(H,32,33,34)/t19-,20-/m0/s1
InChIKeyJWWBHHCTSWGJBQ-PMACEKPBSA-N
XLogP5.88
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.13
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-propan-2-ylsulfonylphenyl)quinazolin-4-amine?
The IUPAC name of 7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-propan-2-ylsulfonylphenyl)quinazolin-4-amine (CID 58665875) is 7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-propan-2-ylsulfonylphenyl)quinazolin-4-amine.
What is the SMILES notation for 7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-propan-2-ylsulfonylphenyl)quinazolin-4-amine?
The canonical SMILES for 7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-propan-2-ylsulfonylphenyl)quinazolin-4-amine is CC(C)S(=O)(=O)c1ccc(Nc2nc(CN3C[C@H](C)O[C@@H](C)C3)nc3cc(-c4ncccc4Cl)ccc23)cc1.
What is the InChIKey of 7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-propan-2-ylsulfonylphenyl)quinazolin-4-amine?
The InChIKey is JWWBHHCTSWGJBQ-PMACEKPBSA-N. The full InChI is InChI=1S/C29H32ClN5O3S/c1-18(2)39(36,37)23-10-8-22(9-11-23)32-29-24-12-7-21(28-25(30)6-5-13-31-28)14-26(24)33-27(34-29)17-35-15-19(3)38-20(4)16-35/h5-14,18-20H,15-17H2,1-4H3,(H,32,33,34)/t19-,20-/m0/s1.
What are the key properties of 7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-propan-2-ylsulfonylphenyl)quinazolin-4-amine?
7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-propan-2-ylsulfonylphenyl)quinazolin-4-amine has a molecular weight of 566.13 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-2-pyridinyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-propan-2-ylsulfonylphenyl)quinazolin-4-amine is sourced from PubChem (CID 58665875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).