N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide

C32H33N7O4 — CID 25012414

IUPACN-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCN4CCCC4=O)c(OC)cc3n2)c1
InChIInChI=1S/C32H33N7O4/c1-3-6-29(40)34-22-8-4-7-20(15-22)31-36-26-18-27(42-2)28(43-14-13-39-12-5-9-30(39)41)17-24(26)32(37-31)35-23-10-11-25-21(16-23)19-33-38-25/h4,7-8,10-11,15-19H,3,5-6,9,12-14H2,1-2H3,(H,33,38)(H,34,40)(H,35,36,37)
InChIKeyJLDIMPXARFWITP-UHFFFAOYSA-N
MW579.66 g/mol
LogP5.67
Rot. Bonds11

About N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide

N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide (PubChem CID 25012414) has the molecular formula C32H33N7O4 and a molecular weight of 579.66 g/mol. Its IUPAC name is N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide.

Molecular Properties

Compound NameN-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide
PubChem CID25012414
Molecular FormulaC32H33N7O4
Molecular Weight579.66 g/mol
Exact Mass579.26
IUPAC NameN-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCN4CCCC4=O)c(OC)cc3n2)c1
InChIInChI=1S/C32H33N7O4/c1-3-6-29(40)34-22-8-4-7-20(15-22)31-36-26-18-27(42-2)28(43-14-13-39-12-5-9-30(39)41)17-24(26)32(37-31)35-23-10-11-25-21(16-23)19-33-38-25/h4,7-8,10-11,15-19H,3,5-6,9,12-14H2,1-2H3,(H,33,38)(H,34,40)(H,35,36,37)
InChIKeyJLDIMPXARFWITP-UHFFFAOYSA-N
XLogP5.67
TPSA134.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide?
The IUPAC name of N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide (CID 25012414) is N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide.
What is the SMILES notation for N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide?
The canonical SMILES for N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide is CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCN4CCCC4=O)c(OC)cc3n2)c1.
What is the InChIKey of N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide?
The InChIKey is JLDIMPXARFWITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O4/c1-3-6-29(40)34-22-8-4-7-20(15-22)31-36-26-18-27(42-2)28(43-14-13-39-12-5-9-30(39)41)17-24(26)32(37-31)35-23-10-11-25-21(16-23)19-33-38-25/h4,7-8,10-11,15-19H,3,5-6,9,12-14H2,1-2H3,(H,33,38)(H,34,40)(H,35,36,37).
What are the key properties of N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide?
N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide has a molecular weight of 579.66 g/mol, XLogP of 5.67, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide is sourced from PubChem (CID 25012414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).