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

C20H22N4O3 — CID 135921474

IUPAC2-[6,7-dimethoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
SMILESCOc1cc2nc(-c3ccccc3O)nc(N[C@H]3CCNC3)c2cc1OC
InChIInChI=1S/C20H22N4O3/c1-26-17-9-14-15(10-18(17)27-2)23-19(13-5-3-4-6-16(13)25)24-20(14)22-12-7-8-21-11-12/h3-6,9-10,12,21,25H,7-8,11H2,1-2H3,(H,22,23,24)/t12-/m0/s1
InChIKeyDDYISLWLEWGTFI-LBPRGKRZSA-N
MW366.42 g/mol
LogP2.79
Rot. Bonds5

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

2-[6,7-dimethoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol (PubChem CID 135921474) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[6,7-dimethoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.

Molecular Properties

Compound Name2-[6,7-dimethoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
PubChem CID135921474
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name2-[6,7-dimethoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
SMILESCOc1cc2nc(-c3ccccc3O)nc(N[C@H]3CCNC3)c2cc1OC
InChIInChI=1S/C20H22N4O3/c1-26-17-9-14-15(10-18(17)27-2)23-19(13-5-3-4-6-16(13)25)24-20(14)22-12-7-8-21-11-12/h3-6,9-10,12,21,25H,7-8,11H2,1-2H3,(H,22,23,24)/t12-/m0/s1
InChIKeyDDYISLWLEWGTFI-LBPRGKRZSA-N
XLogP2.79
TPSA88.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.79
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]phenol?
The IUPAC name of 2-[6,7-dimethoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol (CID 135921474) is 2-[6,7-dimethoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.
What is the SMILES notation for 2-[6,7-dimethoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The canonical SMILES for 2-[6,7-dimethoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol is COc1cc2nc(-c3ccccc3O)nc(N[C@H]3CCNC3)c2cc1OC.
What is the InChIKey of 2-[6,7-dimethoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The InChIKey is DDYISLWLEWGTFI-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-26-17-9-14-15(10-18(17)27-2)23-19(13-5-3-4-6-16(13)25)24-20(14)22-12-7-8-21-11-12/h3-6,9-10,12,21,25H,7-8,11H2,1-2H3,(H,22,23,24)/t12-/m0/s1.
What are the key properties of 2-[6,7-dimethoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
2-[6,7-dimethoxy-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol has a molecular weight of 366.42 g/mol, XLogP of 2.79, 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]phenol is sourced from PubChem (CID 135921474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).