3-(2-hydroxyethyl)-7-[4-(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one

C21H23N7O2 — CID 126898928

IUPAC3-(2-hydroxyethyl)-7-[4-(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one
SMILESCc1cc2ncnc(N3CCN(c4ccc5c(=O)n(CCO)cnc5c4)CC3)c2[nH]1
InChIInChI=1S/C21H23N7O2/c1-14-10-18-19(25-14)20(23-12-22-18)27-6-4-26(5-7-27)15-2-3-16-17(11-15)24-13-28(8-9-29)21(16)30/h2-3,10-13,25,29H,4-9H2,1H3
InChIKeyURDQYRUBBFKIAI-UHFFFAOYSA-N
MW405.46 g/mol
LogP1.30
Rot. Bonds4

About 3-(2-hydroxyethyl)-7-[4-(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one

3-(2-hydroxyethyl)-7-[4-(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one (PubChem CID 126898928) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-7-[4-(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-7-[4-(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one
PubChem CID126898928
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name3-(2-hydroxyethyl)-7-[4-(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one
SMILESCc1cc2ncnc(N3CCN(c4ccc5c(=O)n(CCO)cnc5c4)CC3)c2[nH]1
InChIInChI=1S/C21H23N7O2/c1-14-10-18-19(25-14)20(23-12-22-18)27-6-4-26(5-7-27)15-2-3-16-17(11-15)24-13-28(8-9-29)21(16)30/h2-3,10-13,25,29H,4-9H2,1H3
InChIKeyURDQYRUBBFKIAI-UHFFFAOYSA-N
XLogP1.30
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2-hydroxyethyl)-7-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one
CID 126898945
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-(2-methyl-4-pyridinyl)piperazin-1-yl]quinazolin-4-one
CID 126898638
3-(2-hydroxyethyl)-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-4-one
CID 126898623
3-(2-hydroxyethyl)-7-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]quinazolin-4-one
CID 126898635
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
7-[4-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-3-(2-hydroxyethyl)quinazolin-4-one
CID 126898632
3-(2-hydroxyethyl)-7-[4-[(1-methyl-6-oxopyridazin-3-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126898729
3-(2-hydroxyethyl)-7-[4-(2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one
CID 126898859
3-(2-hydroxyethyl)-7-[4-(1,2,4-oxadiazol-5-ylmethyl)piperazin-1-yl]quinazolin-4-one
CID 126898761
7-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(2-hydroxyethyl)quinazolin-4-one
CID 126898652

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-7-[4-(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one?
The IUPAC name of 3-(2-hydroxyethyl)-7-[4-(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one (CID 126898928) is 3-(2-hydroxyethyl)-7-[4-(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one.
What is the SMILES notation for 3-(2-hydroxyethyl)-7-[4-(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one?
The canonical SMILES for 3-(2-hydroxyethyl)-7-[4-(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one is Cc1cc2ncnc(N3CCN(c4ccc5c(=O)n(CCO)cnc5c4)CC3)c2[nH]1.
What is the InChIKey of 3-(2-hydroxyethyl)-7-[4-(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one?
The InChIKey is URDQYRUBBFKIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-14-10-18-19(25-14)20(23-12-22-18)27-6-4-26(5-7-27)15-2-3-16-17(11-15)24-13-28(8-9-29)21(16)30/h2-3,10-13,25,29H,4-9H2,1H3.
What are the key properties of 3-(2-hydroxyethyl)-7-[4-(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one?
3-(2-hydroxyethyl)-7-[4-(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one has a molecular weight of 405.46 g/mol, XLogP of 1.30, 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-(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]quinazolin-4-one is sourced from PubChem (CID 126898928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).