N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide

C34H38N8O4 — CID 25011914

IUPACN-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide
SMILESCOc1cc2nc(-c3cccc(NC(=O)CN4CCOCC4)c3)nc(Nc3ccc4[nH]ncc4c3)c2cc1OCCN1CCCC1
InChIInChI=1S/C34H38N8O4/c1-44-30-20-29-27(19-31(30)46-16-13-41-9-2-3-10-41)34(37-26-7-8-28-24(18-26)21-35-40-28)39-33(38-29)23-5-4-6-25(17-23)36-32(43)22-42-11-14-45-15-12-42/h4-8,17-21H,2-3,9-16,22H2,1H3,(H,35,40)(H,36,43)(H,37,38,39)
InChIKeyRYOMMGAHCJKUDG-UHFFFAOYSA-N
MW622.73 g/mol
LogP4.67
Rot. Bonds11

About N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide

N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide (PubChem CID 25011914) has the molecular formula C34H38N8O4 and a molecular weight of 622.73 g/mol. Its IUPAC name is N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide
PubChem CID25011914
Molecular FormulaC34H38N8O4
Molecular Weight622.73 g/mol
Exact Mass622.30
IUPAC NameN-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide
SMILESCOc1cc2nc(-c3cccc(NC(=O)CN4CCOCC4)c3)nc(Nc3ccc4[nH]ncc4c3)c2cc1OCCN1CCCC1
InChIInChI=1S/C34H38N8O4/c1-44-30-20-29-27(19-31(30)46-16-13-41-9-2-3-10-41)34(37-26-7-8-28-24(18-26)21-35-40-28)39-33(38-29)23-5-4-6-25(17-23)36-32(43)22-42-11-14-45-15-12-42/h4-8,17-21H,2-3,9-16,22H2,1H3,(H,35,40)(H,36,43)(H,37,38,39)
InChIKeyRYOMMGAHCJKUDG-UHFFFAOYSA-N
XLogP4.67
TPSA129.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.73
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide (CID 25011914) is N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide is COc1cc2nc(-c3cccc(NC(=O)CN4CCOCC4)c3)nc(Nc3ccc4[nH]ncc4c3)c2cc1OCCN1CCCC1.
What is the InChIKey of N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide?
The InChIKey is RYOMMGAHCJKUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O4/c1-44-30-20-29-27(19-31(30)46-16-13-41-9-2-3-10-41)34(37-26-7-8-28-24(18-26)21-35-40-28)39-33(38-29)23-5-4-6-25(17-23)36-32(43)22-42-11-14-45-15-12-42/h4-8,17-21H,2-3,9-16,22H2,1H3,(H,35,40)(H,36,43)(H,37,38,39).
What are the key properties of N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide?
N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide has a molecular weight of 622.73 g/mol, XLogP of 4.67, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 25011914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).