1-[4-[2-[4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone

C24H30ClN7O4 — CID 11752657

IUPAC1-[4-[2-[4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone
SMILESCOc1ncc(Cl)c(Nc2ncnc3cc(OCCN4CCN(C(C)=O)CC4)cc(OC(C)C)c23)n1
InChIInChI=1S/C24H30ClN7O4/c1-15(2)36-20-12-17(35-10-9-31-5-7-32(8-6-31)16(3)33)11-19-21(20)23(28-14-27-19)29-22-18(25)13-26-24(30-22)34-4/h11-15H,5-10H2,1-4H3,(H,26,27,28,29,30)
InChIKeyIJBLEYQIRUDPCO-UHFFFAOYSA-N
MW516.00 g/mol
LogP3.16
Rot. Bonds9

About 1-[4-[2-[4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone

1-[4-[2-[4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone (PubChem CID 11752657) has the molecular formula C24H30ClN7O4 and a molecular weight of 516.00 g/mol. Its IUPAC name is 1-[4-[2-[4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone
PubChem CID11752657
Molecular FormulaC24H30ClN7O4
Molecular Weight516.00 g/mol
Exact Mass515.20
IUPAC Name1-[4-[2-[4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone
SMILESCOc1ncc(Cl)c(Nc2ncnc3cc(OCCN4CCN(C(C)=O)CC4)cc(OC(C)C)c23)n1
InChIInChI=1S/C24H30ClN7O4/c1-15(2)36-20-12-17(35-10-9-31-5-7-32(8-6-31)16(3)33)11-19-21(20)23(28-14-27-19)29-22-18(25)13-26-24(30-22)34-4/h11-15H,5-10H2,1-4H3,(H,26,27,28,29,30)
InChIKeyIJBLEYQIRUDPCO-UHFFFAOYSA-N
XLogP3.16
TPSA114.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.00
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone (CID 11752657) is 1-[4-[2-[4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone is COc1ncc(Cl)c(Nc2ncnc3cc(OCCN4CCN(C(C)=O)CC4)cc(OC(C)C)c23)n1.
What is the InChIKey of 1-[4-[2-[4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone?
The InChIKey is IJBLEYQIRUDPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN7O4/c1-15(2)36-20-12-17(35-10-9-31-5-7-32(8-6-31)16(3)33)11-19-21(20)23(28-14-27-19)29-22-18(25)13-26-24(30-22)34-4/h11-15H,5-10H2,1-4H3,(H,26,27,28,29,30).
What are the key properties of 1-[4-[2-[4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone?
1-[4-[2-[4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone has a molecular weight of 516.00 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 11752657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).