N-[3-[6-(cyclopropylmethoxy)-4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenyl]butanamide

C30H29N5O2 — CID 157346786

IUPACN-[3-[6-(cyclopropylmethoxy)-4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(-c2nc(Nc3ccc4c(c3)C=NC4)c3cc(OCC4CC4)ccc3n2)c1
InChIInChI=1S/C30H29N5O2/c1-2-4-28(36)32-23-6-3-5-20(13-23)29-34-27-12-11-25(37-18-19-7-8-19)15-26(27)30(35-29)33-24-10-9-21-16-31-17-22(21)14-24/h3,5-6,9-15,17,19H,2,4,7-8,16,18H2,1H3,(H,32,36)(H,33,34,35)
InChIKeyBHBHNNGBXBFQMV-UHFFFAOYSA-N
MW491.60 g/mol
LogP6.50
Rot. Bonds9

About N-[3-[6-(cyclopropylmethoxy)-4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenyl]butanamide

N-[3-[6-(cyclopropylmethoxy)-4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenyl]butanamide (PubChem CID 157346786) has the molecular formula C30H29N5O2 and a molecular weight of 491.60 g/mol. Its IUPAC name is N-[3-[6-(cyclopropylmethoxy)-4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenyl]butanamide.

Molecular Properties

Compound NameN-[3-[6-(cyclopropylmethoxy)-4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenyl]butanamide
PubChem CID157346786
Molecular FormulaC30H29N5O2
Molecular Weight491.60 g/mol
Exact Mass491.23
IUPAC NameN-[3-[6-(cyclopropylmethoxy)-4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(-c2nc(Nc3ccc4c(c3)C=NC4)c3cc(OCC4CC4)ccc3n2)c1
InChIInChI=1S/C30H29N5O2/c1-2-4-28(36)32-23-6-3-5-20(13-23)29-34-27-12-11-25(37-18-19-7-8-19)15-26(27)30(35-29)33-24-10-9-21-16-31-17-22(21)14-24/h3,5-6,9-15,17,19H,2,4,7-8,16,18H2,1H3,(H,32,36)(H,33,34,35)
InChIKeyBHBHNNGBXBFQMV-UHFFFAOYSA-N
XLogP6.50
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[6-[3-(dimethylamino)propoxy]-4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]butanamide
CID 25014425
4-[4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenol
CID 164969444
N-[3-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-6-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-2-yl]phenyl]butanamide
CID 91754919
N-benzyl-2-[2-[4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide;methane
CID 161345385
3-[[4-[3-methyl-4-(2-methylidenehydrazinyl)anilino]-2-[3-[(3-propyloxiran-2-yl)amino]phenyl]quinazolin-6-yl]oxymethyl]oxiran-2-ol
CID 134345065
2-[3-[6-ethoxy-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]-N-propylacetamide
CID 146345847
2-[3-[4-[(2-ethyl-1,2-dihydroquinolin-6-yl)amino]-6-methylquinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 123289647
N-cyclopentyl-2-[3-[6-propan-2-yloxy-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 150547270
1-[3-(cyclopropylmethoxy)phenyl]butan-1-one
CID 155393071
2-[3-[4-[(6-amino-3-pyridinyl)amino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 152605303
N-cyclobutyl-2-[3-[6-methyl-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide
CID 159077163
N-tert-butyl-2-[3-[6-propoxy-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 150018299

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(cyclopropylmethoxy)-4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenyl]butanamide?
The IUPAC name of N-[3-[6-(cyclopropylmethoxy)-4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenyl]butanamide (CID 157346786) is N-[3-[6-(cyclopropylmethoxy)-4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenyl]butanamide.
What is the SMILES notation for N-[3-[6-(cyclopropylmethoxy)-4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenyl]butanamide?
The canonical SMILES for N-[3-[6-(cyclopropylmethoxy)-4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenyl]butanamide is CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4c(c3)C=NC4)c3cc(OCC4CC4)ccc3n2)c1.
What is the InChIKey of N-[3-[6-(cyclopropylmethoxy)-4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenyl]butanamide?
The InChIKey is BHBHNNGBXBFQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2/c1-2-4-28(36)32-23-6-3-5-20(13-23)29-34-27-12-11-25(37-18-19-7-8-19)15-26(27)30(35-29)33-24-10-9-21-16-31-17-22(21)14-24/h3,5-6,9-15,17,19H,2,4,7-8,16,18H2,1H3,(H,32,36)(H,33,34,35).
What are the key properties of N-[3-[6-(cyclopropylmethoxy)-4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenyl]butanamide?
N-[3-[6-(cyclopropylmethoxy)-4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenyl]butanamide has a molecular weight of 491.60 g/mol, XLogP of 6.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(cyclopropylmethoxy)-4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenyl]butanamide is sourced from PubChem (CID 157346786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).