5-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-3H-isoindol-1-one

C29H29N5O3 — CID 56928445

IUPAC5-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-3H-isoindol-1-one
SMILESCn1cc(-c2cccc(N3Cc4cc(C(C)(C)C)ccc4C3=O)c2CO)cc(Nc2ccncn2)c1=O
InChIInChI=1S/C29H29N5O3/c1-29(2,3)20-8-9-22-18(12-20)15-34(27(22)36)25-7-5-6-21(23(25)16-35)19-13-24(28(37)33(4)14-19)32-26-10-11-30-17-31-26/h5-14,17,35H,15-16H2,1-4H3,(H,30,31,32)
InChIKeySVOBTXZWDBHNQA-UHFFFAOYSA-N
MW495.58 g/mol
LogP4.54
Rot. Bonds5

About 5-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-3H-isoindol-1-one

5-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-3H-isoindol-1-one (PubChem CID 56928445) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is 5-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-3H-isoindol-1-one
PubChem CID56928445
Molecular FormulaC29H29N5O3
Molecular Weight495.58 g/mol
Exact Mass495.23
IUPAC Name5-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-3H-isoindol-1-one
SMILESCn1cc(-c2cccc(N3Cc4cc(C(C)(C)C)ccc4C3=O)c2CO)cc(Nc2ccncn2)c1=O
InChIInChI=1S/C29H29N5O3/c1-29(2,3)20-8-9-22-18(12-20)15-34(27(22)36)25-7-5-6-21(23(25)16-35)19-13-24(28(37)33(4)14-19)32-26-10-11-30-17-31-26/h5-14,17,35H,15-16H2,1-4H3,(H,30,31,32)
InChIKeySVOBTXZWDBHNQA-UHFFFAOYSA-N
XLogP4.54
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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6-Cyclopropyl-2-[3-(5-{[5-(4-Ethylpiperazin-1-Yl)pyridin-2-Yl]amino}-1-Methyl-6-Oxo-1,6-Dihydropyridin-3-Yl)-2-(Hydroxymethyl)phenyl]-8-Fluoroisoquinolin-1(2h)-One
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2-(2-(Hydroxymethyl)-3-(1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-1,6-dihydropyridin-3-yl)phenyl)-6,6-dimethyl-3,4,6,7-tetrahydro-2h-cyclopenta[4,5]thieno[2,3-c]pyridin-1(5h)-one
CID 54596723
2-[2-(Hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
CID 58044297
2-(5-fluoro-2-(hydroxymethyl)-3-(1-methyl-5-(5-(4-methylpiperazin-1-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)phenyl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one
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4-[[4-Amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-1-ethylpyrrole-2-carbonitrile
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4-[[4-Amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-1-propan-2-ylpyrrole-2-carbonitrile
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2-(3-{6-amino-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-2-(hydroxymethyl)phenyl)-6-cyclopropyl-8-fluoroisoquinolin-1 (2H)-one
CID 117948653
4-[[4-Amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-1-methylpyrrole-2-carbonitrile
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2-[3-[6-Amino-2-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-3H-isoindol-1-one?
The IUPAC name of 5-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-3H-isoindol-1-one (CID 56928445) is 5-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-3H-isoindol-1-one?
The canonical SMILES for 5-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-3H-isoindol-1-one is Cn1cc(-c2cccc(N3Cc4cc(C(C)(C)C)ccc4C3=O)c2CO)cc(Nc2ccncn2)c1=O.
What is the InChIKey of 5-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-3H-isoindol-1-one?
The InChIKey is SVOBTXZWDBHNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3/c1-29(2,3)20-8-9-22-18(12-20)15-34(27(22)36)25-7-5-6-21(23(25)16-35)19-13-24(28(37)33(4)14-19)32-26-10-11-30-17-31-26/h5-14,17,35H,15-16H2,1-4H3,(H,30,31,32).
What are the key properties of 5-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-3H-isoindol-1-one?
5-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-3H-isoindol-1-one has a molecular weight of 495.58 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 56928445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).