ethyl 3-amino-2-[3-[[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]methyl]phenoxy]-6-methylpyridine-4-carboxylate

C30H34N8O4 — CID 70854313

IUPACethyl 3-amino-2-[3-[[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]methyl]phenoxy]-6-methylpyridine-4-carboxylate
SMILESCCOC(=O)c1cc(C)nc(Oc2cccc(CNC(=O)c3ccc4c(N5CCN(C)CC5)nc(N)nc4c3)c2)c1N
InChIInChI=1S/C30H34N8O4/c1-4-41-29(40)23-14-18(2)34-28(25(23)31)42-21-7-5-6-19(15-21)17-33-27(39)20-8-9-22-24(16-20)35-30(32)36-26(22)38-12-10-37(3)11-13-38/h5-9,14-16H,4,10-13,17,31H2,1-3H3,(H,33,39)(H2,32,35,36)
InChIKeyASYBUQCBVVHMBV-UHFFFAOYSA-N
MW570.65 g/mol
LogP3.15
Rot. Bonds8

About ethyl 3-amino-2-[3-[[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]methyl]phenoxy]-6-methylpyridine-4-carboxylate

ethyl 3-amino-2-[3-[[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]methyl]phenoxy]-6-methylpyridine-4-carboxylate (PubChem CID 70854313) has the molecular formula C30H34N8O4 and a molecular weight of 570.65 g/mol. Its IUPAC name is ethyl 3-amino-2-[3-[[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]methyl]phenoxy]-6-methylpyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-2-[3-[[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]methyl]phenoxy]-6-methylpyridine-4-carboxylate
PubChem CID70854313
Molecular FormulaC30H34N8O4
Molecular Weight570.65 g/mol
Exact Mass570.27
IUPAC Nameethyl 3-amino-2-[3-[[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]methyl]phenoxy]-6-methylpyridine-4-carboxylate
SMILESCCOC(=O)c1cc(C)nc(Oc2cccc(CNC(=O)c3ccc4c(N5CCN(C)CC5)nc(N)nc4c3)c2)c1N
InChIInChI=1S/C30H34N8O4/c1-4-41-29(40)23-14-18(2)34-28(25(23)31)42-21-7-5-6-19(15-21)17-33-27(39)20-8-9-22-24(16-20)35-30(32)36-26(22)38-12-10-37(3)11-13-38/h5-9,14-16H,4,10-13,17,31H2,1-3H3,(H,33,39)(H2,32,35,36)
InChIKeyASYBUQCBVVHMBV-UHFFFAOYSA-N
XLogP3.15
TPSA161.82 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[3-[[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]methyl]phenoxy]-6-methylpyridine-4-carboxylate?
The IUPAC name of ethyl 3-amino-2-[3-[[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]methyl]phenoxy]-6-methylpyridine-4-carboxylate (CID 70854313) is ethyl 3-amino-2-[3-[[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]methyl]phenoxy]-6-methylpyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-2-[3-[[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]methyl]phenoxy]-6-methylpyridine-4-carboxylate?
The canonical SMILES for ethyl 3-amino-2-[3-[[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]methyl]phenoxy]-6-methylpyridine-4-carboxylate is CCOC(=O)c1cc(C)nc(Oc2cccc(CNC(=O)c3ccc4c(N5CCN(C)CC5)nc(N)nc4c3)c2)c1N.
What is the InChIKey of ethyl 3-amino-2-[3-[[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]methyl]phenoxy]-6-methylpyridine-4-carboxylate?
The InChIKey is ASYBUQCBVVHMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O4/c1-4-41-29(40)23-14-18(2)34-28(25(23)31)42-21-7-5-6-19(15-21)17-33-27(39)20-8-9-22-24(16-20)35-30(32)36-26(22)38-12-10-37(3)11-13-38/h5-9,14-16H,4,10-13,17,31H2,1-3H3,(H,33,39)(H2,32,35,36).
What are the key properties of ethyl 3-amino-2-[3-[[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]methyl]phenoxy]-6-methylpyridine-4-carboxylate?
ethyl 3-amino-2-[3-[[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]methyl]phenoxy]-6-methylpyridine-4-carboxylate has a molecular weight of 570.65 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-[3-[[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]methyl]phenoxy]-6-methylpyridine-4-carboxylate is sourced from PubChem (CID 70854313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).