4-amino-2-[(2R)-pentan-2-yl]oxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile

C24H30N6O — CID 146187715

IUPAC4-amino-2-[(2R)-pentan-2-yl]oxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESCCC[C@@H](C)Oc1nc(N)c2cc(C#N)n(Cc3cccc(CN4CCCC4)c3)c2n1
InChIInChI=1S/C24H30N6O/c1-3-7-17(2)31-24-27-22(26)21-13-20(14-25)30(23(21)28-24)16-19-9-6-8-18(12-19)15-29-10-4-5-11-29/h6,8-9,12-13,17H,3-5,7,10-11,15-16H2,1-2H3,(H2,26,27,28)/t17-/m1/s1
InChIKeyMZBXTGRLGCTAJX-QGZVFWFLSA-N
MW418.55 g/mol
LogP4.10
Rot. Bonds8

About 4-amino-2-[(2R)-pentan-2-yl]oxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile

4-amino-2-[(2R)-pentan-2-yl]oxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 146187715) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is 4-amino-2-[(2R)-pentan-2-yl]oxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[(2R)-pentan-2-yl]oxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
PubChem CID146187715
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC Name4-amino-2-[(2R)-pentan-2-yl]oxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESCCC[C@@H](C)Oc1nc(N)c2cc(C#N)n(Cc3cccc(CN4CCCC4)c3)c2n1
InChIInChI=1S/C24H30N6O/c1-3-7-17(2)31-24-27-22(26)21-13-20(14-25)30(23(21)28-24)16-19-9-6-8-18(12-19)15-29-10-4-5-11-29/h6,8-9,12-13,17H,3-5,7,10-11,15-16H2,1-2H3,(H2,26,27,28)/t17-/m1/s1
InChIKeyMZBXTGRLGCTAJX-QGZVFWFLSA-N
XLogP4.10
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2R)-pentan-2-yl]oxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 4-amino-2-[(2R)-pentan-2-yl]oxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (CID 146187715) is 4-amino-2-[(2R)-pentan-2-yl]oxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 4-amino-2-[(2R)-pentan-2-yl]oxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 4-amino-2-[(2R)-pentan-2-yl]oxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is CCC[C@@H](C)Oc1nc(N)c2cc(C#N)n(Cc3cccc(CN4CCCC4)c3)c2n1.
What is the InChIKey of 4-amino-2-[(2R)-pentan-2-yl]oxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is MZBXTGRLGCTAJX-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H30N6O/c1-3-7-17(2)31-24-27-22(26)21-13-20(14-25)30(23(21)28-24)16-19-9-6-8-18(12-19)15-29-10-4-5-11-29/h6,8-9,12-13,17H,3-5,7,10-11,15-16H2,1-2H3,(H2,26,27,28)/t17-/m1/s1.
What are the key properties of 4-amino-2-[(2R)-pentan-2-yl]oxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
4-amino-2-[(2R)-pentan-2-yl]oxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 418.55 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2R)-pentan-2-yl]oxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 146187715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).