2-[7-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol

C21H24N4O3 — CID 135921468

IUPAC2-[7-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
SMILESCOCCOc1ccc2c(N[C@H]3CCNC3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C21H24N4O3/c1-27-10-11-28-15-6-7-16-18(12-15)24-21(17-4-2-3-5-19(17)26)25-20(16)23-14-8-9-22-13-14/h2-7,12,14,22,26H,8-11,13H2,1H3,(H,23,24,25)/t14-/m0/s1
InChIKeyVWQYQZLDUAJDCI-AWEZNQCLSA-N
MW380.45 g/mol
LogP2.80
Rot. Bonds7

About 2-[7-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol

2-[7-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol (PubChem CID 135921468) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-[7-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.

Molecular Properties

Compound Name2-[7-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
PubChem CID135921468
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name2-[7-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
SMILESCOCCOc1ccc2c(N[C@H]3CCNC3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C21H24N4O3/c1-27-10-11-28-15-6-7-16-18(12-15)24-21(17-4-2-3-5-19(17)26)25-20(16)23-14-8-9-22-13-14/h2-7,12,14,22,26H,8-11,13H2,1H3,(H,23,24,25)/t14-/m0/s1
InChIKeyVWQYQZLDUAJDCI-AWEZNQCLSA-N
XLogP2.80
TPSA88.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The IUPAC name of 2-[7-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol (CID 135921468) is 2-[7-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.
What is the SMILES notation for 2-[7-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The canonical SMILES for 2-[7-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol is COCCOc1ccc2c(N[C@H]3CCNC3)nc(-c3ccccc3O)nc2c1.
What is the InChIKey of 2-[7-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The InChIKey is VWQYQZLDUAJDCI-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-27-10-11-28-15-6-7-16-18(12-15)24-21(17-4-2-3-5-19(17)26)25-20(16)23-14-8-9-22-13-14/h2-7,12,14,22,26H,8-11,13H2,1H3,(H,23,24,25)/t14-/m0/s1.
What are the key properties of 2-[7-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
2-[7-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol has a molecular weight of 380.45 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol is sourced from PubChem (CID 135921468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).