2-[6,7-dimethoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-fluorophenol

C20H21FN4O3 — CID 135921475

IUPAC2-[6,7-dimethoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-fluorophenol
SMILESCOc1cc2nc(-c3cc(F)ccc3O)nc(N[C@H]3CCNC3)c2cc1OC
InChIInChI=1S/C20H21FN4O3/c1-27-17-8-13-15(9-18(17)28-2)24-20(14-7-11(21)3-4-16(14)26)25-19(13)23-12-5-6-22-10-12/h3-4,7-9,12,22,26H,5-6,10H2,1-2H3,(H,23,24,25)/t12-/m0/s1
InChIKeyGHWMQXIAILGGTF-LBPRGKRZSA-N
MW384.41 g/mol
LogP2.93
Rot. Bonds5

About 2-[6,7-dimethoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-fluorophenol

2-[6,7-dimethoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-fluorophenol (PubChem CID 135921475) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is 2-[6,7-dimethoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-fluorophenol.

Molecular Properties

Compound Name2-[6,7-dimethoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-fluorophenol
PubChem CID135921475
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Name2-[6,7-dimethoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-fluorophenol
SMILESCOc1cc2nc(-c3cc(F)ccc3O)nc(N[C@H]3CCNC3)c2cc1OC
InChIInChI=1S/C20H21FN4O3/c1-27-17-8-13-15(9-18(17)28-2)24-20(14-7-11(21)3-4-16(14)26)25-19(13)23-12-5-6-22-10-12/h3-4,7-9,12,22,26H,5-6,10H2,1-2H3,(H,23,24,25)/t12-/m0/s1
InChIKeyGHWMQXIAILGGTF-LBPRGKRZSA-N
XLogP2.93
TPSA88.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6,7-dimethoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-fluorophenol?
The IUPAC name of 2-[6,7-dimethoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-fluorophenol (CID 135921475) is 2-[6,7-dimethoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-fluorophenol.
What is the SMILES notation for 2-[6,7-dimethoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-fluorophenol?
The canonical SMILES for 2-[6,7-dimethoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-fluorophenol is COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@H]3CCNC3)c2cc1OC.
What is the InChIKey of 2-[6,7-dimethoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-fluorophenol?
The InChIKey is GHWMQXIAILGGTF-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21FN4O3/c1-27-17-8-13-15(9-18(17)28-2)24-20(14-7-11(21)3-4-16(14)26)25-19(13)23-12-5-6-22-10-12/h3-4,7-9,12,22,26H,5-6,10H2,1-2H3,(H,23,24,25)/t12-/m0/s1.
What are the key properties of 2-[6,7-dimethoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-fluorophenol?
2-[6,7-dimethoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-fluorophenol has a molecular weight of 384.41 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-dimethoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-fluorophenol is sourced from PubChem (CID 135921475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).