2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetonitrile

C23H26BrN5 — CID 67103740

IUPAC2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetonitrile
SMILESCc1nc(N2CCC(CC#N)C2)c2c(C)c(C)n(-c3c(C)cc(Br)cc3C)c2n1
InChIInChI=1S/C23H26BrN5/c1-13-10-19(24)11-14(2)21(13)29-16(4)15(3)20-22(26-17(5)27-23(20)29)28-9-7-18(12-28)6-8-25/h10-11,18H,6-7,9,12H2,1-5H3
InChIKeyBMEIYMQIKFQHND-UHFFFAOYSA-N
MW452.40 g/mol
LogP5.47
Rot. Bonds3

About 2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetonitrile

2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetonitrile (PubChem CID 67103740) has the molecular formula C23H26BrN5 and a molecular weight of 452.40 g/mol. Its IUPAC name is 2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetonitrile
PubChem CID67103740
Molecular FormulaC23H26BrN5
Molecular Weight452.40 g/mol
Exact Mass451.14
IUPAC Name2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetonitrile
SMILESCc1nc(N2CCC(CC#N)C2)c2c(C)c(C)n(-c3c(C)cc(Br)cc3C)c2n1
InChIInChI=1S/C23H26BrN5/c1-13-10-19(24)11-14(2)21(13)29-16(4)15(3)20-22(26-17(5)27-23(20)29)28-9-7-18(12-28)6-8-25/h10-11,18H,6-7,9,12H2,1-5H3
InChIKeyBMEIYMQIKFQHND-UHFFFAOYSA-N
XLogP5.47
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.40
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetonitrile with MolForge

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Related Compounds

CID 177990
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CID 44375151
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CID 16078945
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CID 49824061
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CID 10438292
CID 10438292
CID 10458359
CID 10458359
CID 10483135
CID 10483135
CID 60035510
CID 60035510
CID 67103491
CID 67103491
CID 142914805
CID 142914805
CID 154547973
CID 154547973
CID 116462783
CID 116462783

Frequently Asked Questions

What is the IUPAC name of 2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetonitrile (CID 67103740) is 2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetonitrile is Cc1nc(N2CCC(CC#N)C2)c2c(C)c(C)n(-c3c(C)cc(Br)cc3C)c2n1.
What is the InChIKey of 2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetonitrile?
The InChIKey is BMEIYMQIKFQHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN5/c1-13-10-19(24)11-14(2)21(13)29-16(4)15(3)20-22(26-17(5)27-23(20)29)28-9-7-18(12-28)6-8-25/h10-11,18H,6-7,9,12H2,1-5H3.
What are the key properties of 2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetonitrile?
2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetonitrile has a molecular weight of 452.40 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetonitrile is sourced from PubChem (CID 67103740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).