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

C21H24N4O2 — CID 135921456

IUPAC2-[7-(3-hydroxypropyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
SMILESOCCCc1ccc2c(N[C@H]3CCNC3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C21H24N4O2/c26-11-3-4-14-7-8-16-18(12-14)24-21(17-5-1-2-6-19(17)27)25-20(16)23-15-9-10-22-13-15/h1-2,5-8,12,15,22,26-27H,3-4,9-11,13H2,(H,23,24,25)/t15-/m0/s1
InChIKeyMXLJGGDSSLTJIR-HNNXBMFYSA-N
MW364.45 g/mol
LogP2.70
Rot. Bonds6

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

2-[7-(3-hydroxypropyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol (PubChem CID 135921456) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[7-(3-hydroxypropyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.

Molecular Properties

Compound Name2-[7-(3-hydroxypropyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
PubChem CID135921456
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name2-[7-(3-hydroxypropyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
SMILESOCCCc1ccc2c(N[C@H]3CCNC3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C21H24N4O2/c26-11-3-4-14-7-8-16-18(12-14)24-21(17-5-1-2-6-19(17)27)25-20(16)23-15-9-10-22-13-15/h1-2,5-8,12,15,22,26-27H,3-4,9-11,13H2,(H,23,24,25)/t15-/m0/s1
InChIKeyMXLJGGDSSLTJIR-HNNXBMFYSA-N
XLogP2.70
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(3-hydroxypropyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The IUPAC name of 2-[7-(3-hydroxypropyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol (CID 135921456) is 2-[7-(3-hydroxypropyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.
What is the SMILES notation for 2-[7-(3-hydroxypropyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The canonical SMILES for 2-[7-(3-hydroxypropyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol is OCCCc1ccc2c(N[C@H]3CCNC3)nc(-c3ccccc3O)nc2c1.
What is the InChIKey of 2-[7-(3-hydroxypropyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The InChIKey is MXLJGGDSSLTJIR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N4O2/c26-11-3-4-14-7-8-16-18(12-14)24-21(17-5-1-2-6-19(17)27)25-20(16)23-15-9-10-22-13-15/h1-2,5-8,12,15,22,26-27H,3-4,9-11,13H2,(H,23,24,25)/t15-/m0/s1.
What are the key properties of 2-[7-(3-hydroxypropyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
2-[7-(3-hydroxypropyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol has a molecular weight of 364.45 g/mol, XLogP of 2.70, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3-hydroxypropyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol is sourced from PubChem (CID 135921456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).