[2-amino-6-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone

C29H29N5O2 — CID 56943577

IUPAC[2-amino-6-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESNc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3ccccc3CN3CCCC3CO)ccc2n1
InChIInChI=1S/C29H29N5O2/c30-29-31-26-12-11-19(24-10-4-3-8-22(24)17-33-13-5-9-23(33)18-35)14-25(26)27(32-29)28(36)34-15-20-6-1-2-7-21(20)16-34/h1-4,6-8,10-12,14,23,35H,5,9,13,15-18H2,(H2,30,31,32)
InChIKeyMGIUYBWAWVOXJH-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.99
Rot. Bonds5

About [2-amino-6-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone

[2-amino-6-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (PubChem CID 56943577) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is [2-amino-6-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name[2-amino-6-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
PubChem CID56943577
Molecular FormulaC29H29N5O2
Molecular Weight479.58 g/mol
Exact Mass479.23
IUPAC Name[2-amino-6-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESNc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3ccccc3CN3CCCC3CO)ccc2n1
InChIInChI=1S/C29H29N5O2/c30-29-31-26-12-11-19(24-10-4-3-8-22(24)17-33-13-5-9-23(33)18-35)14-25(26)27(32-29)28(36)34-15-20-6-1-2-7-21(20)16-34/h1-4,6-8,10-12,14,23,35H,5,9,13,15-18H2,(H2,30,31,32)
InChIKeyMGIUYBWAWVOXJH-UHFFFAOYSA-N
XLogP3.99
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of [2-amino-6-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (CID 56943577) is [2-amino-6-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for [2-amino-6-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for [2-amino-6-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(-c3ccccc3CN3CCCC3CO)ccc2n1.
What is the InChIKey of [2-amino-6-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is MGIUYBWAWVOXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2/c30-29-31-26-12-11-19(24-10-4-3-8-22(24)17-33-13-5-9-23(33)18-35)14-25(26)27(32-29)28(36)34-15-20-6-1-2-7-21(20)16-34/h1-4,6-8,10-12,14,23,35H,5,9,13,15-18H2,(H2,30,31,32).
What are the key properties of [2-amino-6-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
[2-amino-6-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 479.58 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 56943577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).