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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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).