3-(2-hydroxyethyl)-7-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one

C20H21N7O2 — CID 126898945

IUPAC3-(2-hydroxyethyl)-7-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one
SMILESO=c1c2ccc(N3CCN(c4ncnc5[nH]ccc45)CC3)cc2ncn1CCO
InChIInChI=1S/C20H21N7O2/c28-10-9-27-13-24-17-11-14(1-2-15(17)20(27)29)25-5-7-26(8-6-25)19-16-3-4-21-18(16)22-12-23-19/h1-4,11-13,28H,5-10H2,(H,21,22,23)
InChIKeyFVWMWHHLKDGBCP-UHFFFAOYSA-N
MW391.44 g/mol
LogP0.99
Rot. Bonds4

About 3-(2-hydroxyethyl)-7-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one

3-(2-hydroxyethyl)-7-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one (PubChem CID 126898945) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-7-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-7-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one
PubChem CID126898945
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name3-(2-hydroxyethyl)-7-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one
SMILESO=c1c2ccc(N3CCN(c4ncnc5[nH]ccc45)CC3)cc2ncn1CCO
InChIInChI=1S/C20H21N7O2/c28-10-9-27-13-24-17-11-14(1-2-15(17)20(27)29)25-5-7-26(8-6-25)19-16-3-4-21-18(16)22-12-23-19/h1-4,11-13,28H,5-10H2,(H,21,22,23)
InChIKeyFVWMWHHLKDGBCP-UHFFFAOYSA-N
XLogP0.99
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2-hydroxyethyl)-7-[4-(5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]quinazolin-4-one
CID 126898874
3-(2-hydroxyethyl)-7-[4-(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one
CID 126898928
3-(2-hydroxyethyl)-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-4-one
CID 126898623
3-(2-hydroxyethyl)-7-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]quinazolin-4-one
CID 126898638
3-(2-hydroxyethyl)-7-(4-methylsulfonylpiperazin-1-yl)quinazolin-4-one
CID 126898605
3-(2-hydroxyethyl)-7-[4-(2-methoxyethyl)piperazin-1-yl]quinazolin-4-one
CID 126898641
3-(2-hydroxyethyl)-7-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]quinazolin-4-one
CID 126898635
3-(2-hydroxyethyl)-7-[4-(1,2,4-oxadiazol-5-ylmethyl)piperazin-1-yl]quinazolin-4-one
CID 126898761
7-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(2-hydroxyethyl)quinazolin-4-one
CID 126898540
3-(2-hydroxyethyl)-7-[4-[2-(2-oxopyrazin-1-yl)ethyl]piperazin-1-yl]quinazolin-4-one
CID 126898736
3-(2-hydroxyethyl)-7-[4-(2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one
CID 126898859
3-(cyclopropylmethyl)-7-[4-(2-oxo-1H-pyrazin-3-yl)piperazin-1-yl]quinazolin-4-one
CID 126897882

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-7-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one?
The IUPAC name of 3-(2-hydroxyethyl)-7-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one (CID 126898945) is 3-(2-hydroxyethyl)-7-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one.
What is the SMILES notation for 3-(2-hydroxyethyl)-7-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one?
The canonical SMILES for 3-(2-hydroxyethyl)-7-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one is O=c1c2ccc(N3CCN(c4ncnc5[nH]ccc45)CC3)cc2ncn1CCO.
What is the InChIKey of 3-(2-hydroxyethyl)-7-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one?
The InChIKey is FVWMWHHLKDGBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2/c28-10-9-27-13-24-17-11-14(1-2-15(17)20(27)29)25-5-7-26(8-6-25)19-16-3-4-21-18(16)22-12-23-19/h1-4,11-13,28H,5-10H2,(H,21,22,23).
What are the key properties of 3-(2-hydroxyethyl)-7-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one?
3-(2-hydroxyethyl)-7-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one has a molecular weight of 391.44 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-7-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one is sourced from PubChem (CID 126898945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).