N-[(1S,3R)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-8-methoxyquinazolin-4-amine

C20H30N3O4P — CID 166527036

IUPACN-[(1S,3R)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-8-methoxyquinazolin-4-amine
SMILESCCOP(=O)(CC[C@@H]1CC[C@H](Nc2ncnc3c(OC)cccc23)C1)OCC
InChIInChI=1S/C20H30N3O4P/c1-4-26-28(24,27-5-2)12-11-15-9-10-16(13-15)23-20-17-7-6-8-18(25-3)19(17)21-14-22-20/h6-8,14-16H,4-5,9-13H2,1-3H3,(H,21,22,23)/t15-,16-/m0/s1
InChIKeyIUBOWJOTVLXBIH-HOTGVXAUSA-N
MW407.45 g/mol
LogP4.88
Rot. Bonds10

About N-[(1S,3R)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-8-methoxyquinazolin-4-amine

N-[(1S,3R)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-8-methoxyquinazolin-4-amine (PubChem CID 166527036) has the molecular formula C20H30N3O4P and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[(1S,3R)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-8-methoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[(1S,3R)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-8-methoxyquinazolin-4-amine
PubChem CID166527036
Molecular FormulaC20H30N3O4P
Molecular Weight407.45 g/mol
Exact Mass407.20
IUPAC NameN-[(1S,3R)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-8-methoxyquinazolin-4-amine
SMILESCCOP(=O)(CC[C@@H]1CC[C@H](Nc2ncnc3c(OC)cccc23)C1)OCC
InChIInChI=1S/C20H30N3O4P/c1-4-26-28(24,27-5-2)12-11-15-9-10-16(13-15)23-20-17-7-6-8-18(25-3)19(17)21-14-22-20/h6-8,14-16H,4-5,9-13H2,1-3H3,(H,21,22,23)/t15-,16-/m0/s1
InChIKeyIUBOWJOTVLXBIH-HOTGVXAUSA-N
XLogP4.88
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-8-methoxyquinazolin-4-amine?
The IUPAC name of N-[(1S,3R)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-8-methoxyquinazolin-4-amine (CID 166527036) is N-[(1S,3R)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-8-methoxyquinazolin-4-amine.
What is the SMILES notation for N-[(1S,3R)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-8-methoxyquinazolin-4-amine?
The canonical SMILES for N-[(1S,3R)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-8-methoxyquinazolin-4-amine is CCOP(=O)(CC[C@@H]1CC[C@H](Nc2ncnc3c(OC)cccc23)C1)OCC.
What is the InChIKey of N-[(1S,3R)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-8-methoxyquinazolin-4-amine?
The InChIKey is IUBOWJOTVLXBIH-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H30N3O4P/c1-4-26-28(24,27-5-2)12-11-15-9-10-16(13-15)23-20-17-7-6-8-18(25-3)19(17)21-14-22-20/h6-8,14-16H,4-5,9-13H2,1-3H3,(H,21,22,23)/t15-,16-/m0/s1.
What are the key properties of N-[(1S,3R)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-8-methoxyquinazolin-4-amine?
N-[(1S,3R)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-8-methoxyquinazolin-4-amine has a molecular weight of 407.45 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-8-methoxyquinazolin-4-amine is sourced from PubChem (CID 166527036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).