N-(3-methoxyphenyl)-2-[4-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]oxypyrazol-1-yl]acetamide

C27H30N6O5 — CID 57399984

IUPACN-(3-methoxyphenyl)-2-[4-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]oxypyrazol-1-yl]acetamide
SMILESCOc1cccc(NC(=O)Cn2cc(Oc3ncnc4cc(OCCN5CCCC5)c(OC)cc34)cn2)c1
InChIInChI=1S/C27H30N6O5/c1-35-20-7-5-6-19(12-20)31-26(34)17-33-16-21(15-30-33)38-27-22-13-24(36-2)25(14-23(22)28-18-29-27)37-11-10-32-8-3-4-9-32/h5-7,12-16,18H,3-4,8-11,17H2,1-2H3,(H,31,34)
InChIKeyJQDTYPFSLIFJAT-UHFFFAOYSA-N
MW518.57 g/mol
LogP3.75
Rot. Bonds11

About N-(3-methoxyphenyl)-2-[4-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]oxypyrazol-1-yl]acetamide

N-(3-methoxyphenyl)-2-[4-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]oxypyrazol-1-yl]acetamide (PubChem CID 57399984) has the molecular formula C27H30N6O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[4-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]oxypyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-[4-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]oxypyrazol-1-yl]acetamide
PubChem CID57399984
Molecular FormulaC27H30N6O5
Molecular Weight518.57 g/mol
Exact Mass518.23
IUPAC NameN-(3-methoxyphenyl)-2-[4-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]oxypyrazol-1-yl]acetamide
SMILESCOc1cccc(NC(=O)Cn2cc(Oc3ncnc4cc(OCCN5CCCC5)c(OC)cc34)cn2)c1
InChIInChI=1S/C27H30N6O5/c1-35-20-7-5-6-19(12-20)31-26(34)17-33-16-21(15-30-33)38-27-22-13-24(36-2)25(14-23(22)28-18-29-27)37-11-10-32-8-3-4-9-32/h5-7,12-16,18H,3-4,8-11,17H2,1-2H3,(H,31,34)
InChIKeyJQDTYPFSLIFJAT-UHFFFAOYSA-N
XLogP3.75
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-[4-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]oxypyrazol-1-yl]acetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-[4-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]oxypyrazol-1-yl]acetamide (CID 57399984) is N-(3-methoxyphenyl)-2-[4-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]oxypyrazol-1-yl]acetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-[4-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]oxypyrazol-1-yl]acetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-[4-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]oxypyrazol-1-yl]acetamide is COc1cccc(NC(=O)Cn2cc(Oc3ncnc4cc(OCCN5CCCC5)c(OC)cc34)cn2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-[4-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]oxypyrazol-1-yl]acetamide?
The InChIKey is JQDTYPFSLIFJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O5/c1-35-20-7-5-6-19(12-20)31-26(34)17-33-16-21(15-30-33)38-27-22-13-24(36-2)25(14-23(22)28-18-29-27)37-11-10-32-8-3-4-9-32/h5-7,12-16,18H,3-4,8-11,17H2,1-2H3,(H,31,34).
What are the key properties of N-(3-methoxyphenyl)-2-[4-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]oxypyrazol-1-yl]acetamide?
N-(3-methoxyphenyl)-2-[4-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]oxypyrazol-1-yl]acetamide has a molecular weight of 518.57 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-[4-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]oxypyrazol-1-yl]acetamide is sourced from PubChem (CID 57399984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).