4-fluoro-2-[4-[[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol

C19H19FN4O2 — CID 135921502

IUPAC4-fluoro-2-[4-[[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
SMILESOC[C@H]1C[C@H](Nc2nc(-c3cc(F)ccc3O)nc3ccccc23)CN1
InChIInChI=1S/C19H19FN4O2/c20-11-5-6-17(26)15(7-11)19-23-16-4-2-1-3-14(16)18(24-19)22-12-8-13(10-25)21-9-12/h1-7,12-13,21,25-26H,8-10H2,(H,22,23,24)/t12-,13+/m0/s1
InChIKeyOBGJEWVFHZZEGA-QWHCGFSZSA-N
MW354.39 g/mol
LogP2.28
Rot. Bonds4

About 4-fluoro-2-[4-[[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol

4-fluoro-2-[4-[[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol (PubChem CID 135921502) has the molecular formula C19H19FN4O2 and a molecular weight of 354.39 g/mol. Its IUPAC name is 4-fluoro-2-[4-[[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[4-[[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
PubChem CID135921502
Molecular FormulaC19H19FN4O2
Molecular Weight354.39 g/mol
Exact Mass354.15
IUPAC Name4-fluoro-2-[4-[[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
SMILESOC[C@H]1C[C@H](Nc2nc(-c3cc(F)ccc3O)nc3ccccc23)CN1
InChIInChI=1S/C19H19FN4O2/c20-11-5-6-17(26)15(7-11)19-23-16-4-2-1-3-14(16)18(24-19)22-12-8-13(10-25)21-9-12/h1-7,12-13,21,25-26H,8-10H2,(H,22,23,24)/t12-,13+/m0/s1
InChIKeyOBGJEWVFHZZEGA-QWHCGFSZSA-N
XLogP2.28
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[4-[[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The IUPAC name of 4-fluoro-2-[4-[[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol (CID 135921502) is 4-fluoro-2-[4-[[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.
What is the SMILES notation for 4-fluoro-2-[4-[[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The canonical SMILES for 4-fluoro-2-[4-[[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol is OC[C@H]1C[C@H](Nc2nc(-c3cc(F)ccc3O)nc3ccccc23)CN1.
What is the InChIKey of 4-fluoro-2-[4-[[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The InChIKey is OBGJEWVFHZZEGA-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H19FN4O2/c20-11-5-6-17(26)15(7-11)19-23-16-4-2-1-3-14(16)18(24-19)22-12-8-13(10-25)21-9-12/h1-7,12-13,21,25-26H,8-10H2,(H,22,23,24)/t12-,13+/m0/s1.
What are the key properties of 4-fluoro-2-[4-[[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
4-fluoro-2-[4-[[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol has a molecular weight of 354.39 g/mol, XLogP of 2.28, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[4-[[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol is sourced from PubChem (CID 135921502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).