ethyl 2-[2-[[5-(2,4-diaminoquinazolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate

C29H30N6O3 — CID 170559808

IUPACethyl 2-[2-[[5-(2,4-diaminoquinazolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1nn(C(C)C)c2ccc(-c3ccc4c(N)nc(N)nc4c3)cc12
InChIInChI=1S/C29H30N6O3/c1-4-37-27(36)15-20-7-5-6-8-26(20)38-16-24-22-13-18(10-12-25(22)35(34-24)17(2)3)19-9-11-21-23(14-19)32-29(31)33-28(21)30/h5-14,17H,4,15-16H2,1-3H3,(H4,30,31,32,33)
InChIKeyWTZXKIFXUIKRJC-UHFFFAOYSA-N
MW510.60 g/mol
LogP5.08
Rot. Bonds8

About ethyl 2-[2-[[5-(2,4-diaminoquinazolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[5-(2,4-diaminoquinazolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate (PubChem CID 170559808) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(2,4-diaminoquinazolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[5-(2,4-diaminoquinazolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
PubChem CID170559808
Molecular FormulaC29H30N6O3
Molecular Weight510.60 g/mol
Exact Mass510.24
IUPAC Nameethyl 2-[2-[[5-(2,4-diaminoquinazolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1nn(C(C)C)c2ccc(-c3ccc4c(N)nc(N)nc4c3)cc12
InChIInChI=1S/C29H30N6O3/c1-4-37-27(36)15-20-7-5-6-8-26(20)38-16-24-22-13-18(10-12-25(22)35(34-24)17(2)3)19-9-11-21-23(14-19)32-29(31)33-28(21)30/h5-14,17H,4,15-16H2,1-3H3,(H4,30,31,32,33)
InChIKeyWTZXKIFXUIKRJC-UHFFFAOYSA-N
XLogP5.08
TPSA131.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-(2,4-diaminoquinazolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[5-(2,4-diaminoquinazolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate (CID 170559808) is ethyl 2-[2-[[5-(2,4-diaminoquinazolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[5-(2,4-diaminoquinazolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[5-(2,4-diaminoquinazolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1nn(C(C)C)c2ccc(-c3ccc4c(N)nc(N)nc4c3)cc12.
What is the InChIKey of ethyl 2-[2-[[5-(2,4-diaminoquinazolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?
The InChIKey is WTZXKIFXUIKRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-4-37-27(36)15-20-7-5-6-8-26(20)38-16-24-22-13-18(10-12-25(22)35(34-24)17(2)3)19-9-11-21-23(14-19)32-29(31)33-28(21)30/h5-14,17H,4,15-16H2,1-3H3,(H4,30,31,32,33).
What are the key properties of ethyl 2-[2-[[5-(2,4-diaminoquinazolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[5-(2,4-diaminoquinazolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate has a molecular weight of 510.60 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[5-(2,4-diaminoquinazolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 170559808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).