2-[4-(4-methyl-2-propan-2-yloxyanilino)-7H-pyrrolo[3,2-d]pyrimidin-6-yl]acetonitrile

C18H19N5O — CID 163705950

IUPAC2-[4-(4-methyl-2-propan-2-yloxyanilino)-7H-pyrrolo[3,2-d]pyrimidin-6-yl]acetonitrile
SMILESCc1ccc(Nc2ncnc3c2N=C(CC#N)C3)c(OC(C)C)c1
InChIInChI=1S/C18H19N5O/c1-11(2)24-16-8-12(3)4-5-14(16)23-18-17-15(20-10-21-18)9-13(22-17)6-7-19/h4-5,8,10-11H,6,9H2,1-3H3,(H,20,21,23)
InChIKeyKFBYBIOKABMIJT-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.86
Rot. Bonds5

About 2-[4-(4-methyl-2-propan-2-yloxyanilino)-7H-pyrrolo[3,2-d]pyrimidin-6-yl]acetonitrile

2-[4-(4-methyl-2-propan-2-yloxyanilino)-7H-pyrrolo[3,2-d]pyrimidin-6-yl]acetonitrile (PubChem CID 163705950) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[4-(4-methyl-2-propan-2-yloxyanilino)-7H-pyrrolo[3,2-d]pyrimidin-6-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-methyl-2-propan-2-yloxyanilino)-7H-pyrrolo[3,2-d]pyrimidin-6-yl]acetonitrile
PubChem CID163705950
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name2-[4-(4-methyl-2-propan-2-yloxyanilino)-7H-pyrrolo[3,2-d]pyrimidin-6-yl]acetonitrile
SMILESCc1ccc(Nc2ncnc3c2N=C(CC#N)C3)c(OC(C)C)c1
InChIInChI=1S/C18H19N5O/c1-11(2)24-16-8-12(3)4-5-14(16)23-18-17-15(20-10-21-18)9-13(22-17)6-7-19/h4-5,8,10-11H,6,9H2,1-3H3,(H,20,21,23)
InChIKeyKFBYBIOKABMIJT-UHFFFAOYSA-N
XLogP3.86
TPSA83.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methyl-2-propan-2-yloxyanilino)-7H-pyrrolo[3,2-d]pyrimidin-6-yl]acetonitrile?
The IUPAC name of 2-[4-(4-methyl-2-propan-2-yloxyanilino)-7H-pyrrolo[3,2-d]pyrimidin-6-yl]acetonitrile (CID 163705950) is 2-[4-(4-methyl-2-propan-2-yloxyanilino)-7H-pyrrolo[3,2-d]pyrimidin-6-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-methyl-2-propan-2-yloxyanilino)-7H-pyrrolo[3,2-d]pyrimidin-6-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-methyl-2-propan-2-yloxyanilino)-7H-pyrrolo[3,2-d]pyrimidin-6-yl]acetonitrile is Cc1ccc(Nc2ncnc3c2N=C(CC#N)C3)c(OC(C)C)c1.
What is the InChIKey of 2-[4-(4-methyl-2-propan-2-yloxyanilino)-7H-pyrrolo[3,2-d]pyrimidin-6-yl]acetonitrile?
The InChIKey is KFBYBIOKABMIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-11(2)24-16-8-12(3)4-5-14(16)23-18-17-15(20-10-21-18)9-13(22-17)6-7-19/h4-5,8,10-11H,6,9H2,1-3H3,(H,20,21,23).
What are the key properties of 2-[4-(4-methyl-2-propan-2-yloxyanilino)-7H-pyrrolo[3,2-d]pyrimidin-6-yl]acetonitrile?
2-[4-(4-methyl-2-propan-2-yloxyanilino)-7H-pyrrolo[3,2-d]pyrimidin-6-yl]acetonitrile has a molecular weight of 321.38 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methyl-2-propan-2-yloxyanilino)-7H-pyrrolo[3,2-d]pyrimidin-6-yl]acetonitrile is sourced from PubChem (CID 163705950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).