7-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloro-N-cyclopentylquinazolin-4-amine

C39H40ClN3O4 — CID 155211975

IUPAC7-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloro-N-cyclopentylquinazolin-4-amine
SMILESClc1nc(NC2CCCC2)c2ccc([C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)cc2n1
InChIInChI=1S/C39H40ClN3O4/c40-39-42-33-22-30(20-21-32(33)38(43-39)41-31-18-10-11-19-31)35-37(46-25-29-16-8-3-9-17-29)36(45-24-28-14-6-2-7-15-28)34(47-35)26-44-23-27-12-4-1-5-13-27/h1-9,12-17,20-22,31,34-37H,10-11,18-19,23-26H2,(H,41,42,43)/t34-,35+,36-,37+/m1/s1
InChIKeyHYLJBWBKSDHGTC-VQJPNMBPSA-N
MW650.22 g/mol
LogP8.47
Rot. Bonds13

About 7-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloro-N-cyclopentylquinazolin-4-amine

7-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloro-N-cyclopentylquinazolin-4-amine (PubChem CID 155211975) has the molecular formula C39H40ClN3O4 and a molecular weight of 650.22 g/mol. Its IUPAC name is 7-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloro-N-cyclopentylquinazolin-4-amine.

Molecular Properties

Compound Name7-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloro-N-cyclopentylquinazolin-4-amine
PubChem CID155211975
Molecular FormulaC39H40ClN3O4
Molecular Weight650.22 g/mol
Exact Mass649.27
IUPAC Name7-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloro-N-cyclopentylquinazolin-4-amine
SMILESClc1nc(NC2CCCC2)c2ccc([C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)cc2n1
InChIInChI=1S/C39H40ClN3O4/c40-39-42-33-22-30(20-21-32(33)38(43-39)41-31-18-10-11-19-31)35-37(46-25-29-16-8-3-9-17-29)36(45-24-28-14-6-2-7-15-28)34(47-35)26-44-23-27-12-4-1-5-13-27/h1-9,12-17,20-22,31,34-37H,10-11,18-19,23-26H2,(H,41,42,43)/t34-,35+,36-,37+/m1/s1
InChIKeyHYLJBWBKSDHGTC-VQJPNMBPSA-N
XLogP8.47
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.22
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2,4-dichloroquinazoline
CID 155224407
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetonitrile
CID 67994956
7-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-N-cyclopentylimidazo[2,1-f][1,2,4]triazin-4-amine
CID 142613244
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
5-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyridin-2-amine
CID 10951144
2,4-dichloro-7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]quinazoline
CID 155231821
(2R,3R,4R,5R,6R)-2-(3-chloro-5-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 150893456
3-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-6-ethylpyridazine
CID 77260070
N'-amino-2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanimidamide
CID 140617238
(2S,3S,4R,5R,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 59899439
[4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methanol
CID 23572743

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloro-N-cyclopentylquinazolin-4-amine?
The IUPAC name of 7-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloro-N-cyclopentylquinazolin-4-amine (CID 155211975) is 7-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloro-N-cyclopentylquinazolin-4-amine.
What is the SMILES notation for 7-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloro-N-cyclopentylquinazolin-4-amine?
The canonical SMILES for 7-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloro-N-cyclopentylquinazolin-4-amine is Clc1nc(NC2CCCC2)c2ccc([C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)cc2n1.
What is the InChIKey of 7-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloro-N-cyclopentylquinazolin-4-amine?
The InChIKey is HYLJBWBKSDHGTC-VQJPNMBPSA-N. The full InChI is InChI=1S/C39H40ClN3O4/c40-39-42-33-22-30(20-21-32(33)38(43-39)41-31-18-10-11-19-31)35-37(46-25-29-16-8-3-9-17-29)36(45-24-28-14-6-2-7-15-28)34(47-35)26-44-23-27-12-4-1-5-13-27/h1-9,12-17,20-22,31,34-37H,10-11,18-19,23-26H2,(H,41,42,43)/t34-,35+,36-,37+/m1/s1.
What are the key properties of 7-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloro-N-cyclopentylquinazolin-4-amine?
7-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloro-N-cyclopentylquinazolin-4-amine has a molecular weight of 650.22 g/mol, XLogP of 8.47, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloro-N-cyclopentylquinazolin-4-amine is sourced from PubChem (CID 155211975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).