4-fluoro-2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol

C21H19FN6O — CID 135921473

IUPAC4-fluoro-2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
SMILESOc1ccc(F)cc1-c1nc(N[C@H]2CCNC2)c2ccc(-c3cn[nH]c3)cc2n1
InChIInChI=1S/C21H19FN6O/c22-14-2-4-19(29)17(8-14)21-27-18-7-12(13-9-24-25-10-13)1-3-16(18)20(28-21)26-15-5-6-23-11-15/h1-4,7-10,15,23,29H,5-6,11H2,(H,24,25)(H,26,27,28)/t15-/m0/s1
InChIKeyMJTWEXCIEAMKLD-HNNXBMFYSA-N
MW390.42 g/mol
LogP3.31
Rot. Bonds4

About 4-fluoro-2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol

4-fluoro-2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol (PubChem CID 135921473) has the molecular formula C21H19FN6O and a molecular weight of 390.42 g/mol. Its IUPAC name is 4-fluoro-2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
PubChem CID135921473
Molecular FormulaC21H19FN6O
Molecular Weight390.42 g/mol
Exact Mass390.16
IUPAC Name4-fluoro-2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
SMILESOc1ccc(F)cc1-c1nc(N[C@H]2CCNC2)c2ccc(-c3cn[nH]c3)cc2n1
InChIInChI=1S/C21H19FN6O/c22-14-2-4-19(29)17(8-14)21-27-18-7-12(13-9-24-25-10-13)1-3-16(18)20(28-21)26-15-5-6-23-11-15/h1-4,7-10,15,23,29H,5-6,11H2,(H,24,25)(H,26,27,28)/t15-/m0/s1
InChIKeyMJTWEXCIEAMKLD-HNNXBMFYSA-N
XLogP3.31
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The IUPAC name of 4-fluoro-2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol (CID 135921473) is 4-fluoro-2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.
What is the SMILES notation for 4-fluoro-2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The canonical SMILES for 4-fluoro-2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol is Oc1ccc(F)cc1-c1nc(N[C@H]2CCNC2)c2ccc(-c3cn[nH]c3)cc2n1.
What is the InChIKey of 4-fluoro-2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The InChIKey is MJTWEXCIEAMKLD-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19FN6O/c22-14-2-4-19(29)17(8-14)21-27-18-7-12(13-9-24-25-10-13)1-3-16(18)20(28-21)26-15-5-6-23-11-15/h1-4,7-10,15,23,29H,5-6,11H2,(H,24,25)(H,26,27,28)/t15-/m0/s1.
What are the key properties of 4-fluoro-2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
4-fluoro-2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol has a molecular weight of 390.42 g/mol, XLogP of 3.31, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol is sourced from PubChem (CID 135921473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).