4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-3-propan-2-yloxybenzonitrile

C17H17N5O — CID 137352106

IUPAC4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-3-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1cc(C#N)ccc1Nc1ncnc2ccn(C)c12
InChIInChI=1S/C17H17N5O/c1-11(2)23-15-8-12(9-18)4-5-13(15)21-17-16-14(19-10-20-17)6-7-22(16)3/h4-8,10-11H,1-3H3,(H,19,20,21)
InChIKeyFOQNSWUDBARUFL-UHFFFAOYSA-N
MW307.36 g/mol
LogP3.37
Rot. Bonds4

About 4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-3-propan-2-yloxybenzonitrile

4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-3-propan-2-yloxybenzonitrile (PubChem CID 137352106) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-3-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-3-propan-2-yloxybenzonitrile
PubChem CID137352106
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-3-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1cc(C#N)ccc1Nc1ncnc2ccn(C)c12
InChIInChI=1S/C17H17N5O/c1-11(2)23-15-8-12(9-18)4-5-13(15)21-17-16-14(19-10-20-17)6-7-22(16)3/h4-8,10-11H,1-3H3,(H,19,20,21)
InChIKeyFOQNSWUDBARUFL-UHFFFAOYSA-N
XLogP3.37
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-3-propan-2-yloxybenzonitrile with MolForge

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Related Compounds

Epiroprim
CID 68916
Bos172722
CID 73386890
Sch 28080
CID 108137
Gdc-0425
CID 58266779
4-[2-Methyl-3-(2-phenoxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CID 135335939
9-Cyclopentyl-6-(2-(3-imidazol-1-yl-propoxy)-phenylamino)-9H-purine-2-carbonitrile
CID 11464526
Nvp-abj688
CID 5288618
2-Pyrimidinamine, N-(2-methoxyphenyl)-4-(2-phenyl-1H-imidazol-1-yl)-
CID 5329418
N~4~-Methyl-N~2~-[2-Methyl-1-(2-Phenoxyphenyl)-1h-Indol-6-Yl]pyrimidine-2,4-Diamine
CID 121005806
4-[2-methyl-3-[(2~{R})-2-phenoxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CID 135335801
4-[2-methyl-3-[(2~{R})-2-pyridin-2-yloxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CID 135336092
4-(2-(4-Cyanophenylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yloxy)-3,5-dimethylbenzonitrile
CID 11954403

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-3-propan-2-yloxybenzonitrile?
The IUPAC name of 4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-3-propan-2-yloxybenzonitrile (CID 137352106) is 4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-3-propan-2-yloxybenzonitrile.
What is the SMILES notation for 4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-3-propan-2-yloxybenzonitrile?
The canonical SMILES for 4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-3-propan-2-yloxybenzonitrile is CC(C)Oc1cc(C#N)ccc1Nc1ncnc2ccn(C)c12.
What is the InChIKey of 4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-3-propan-2-yloxybenzonitrile?
The InChIKey is FOQNSWUDBARUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c1-11(2)23-15-8-12(9-18)4-5-13(15)21-17-16-14(19-10-20-17)6-7-22(16)3/h4-8,10-11H,1-3H3,(H,19,20,21).
What are the key properties of 4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-3-propan-2-yloxybenzonitrile?
4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-3-propan-2-yloxybenzonitrile has a molecular weight of 307.36 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-3-propan-2-yloxybenzonitrile is sourced from PubChem (CID 137352106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).