3-[7-(2-bromo-4-propan-2-ylphenyl)-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine

C23H31BrN4 — CID 174471219

IUPAC3-[7-(2-bromo-4-propan-2-ylphenyl)-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine
SMILESCNCCC(c1nc(C)nc2c1CCN2c1ccc(C(C)C)cc1Br)C1CC1
InChIInChI=1S/C23H31BrN4/c1-14(2)17-7-8-21(20(24)13-17)28-12-10-19-22(26-15(3)27-23(19)28)18(9-11-25-4)16-5-6-16/h7-8,13-14,16,18,25H,5-6,9-12H2,1-4H3
InChIKeyQRAIJPIDHAIZMW-UHFFFAOYSA-N
MW443.43 g/mol
LogP5.47
Rot. Bonds7

About 3-[7-(2-bromo-4-propan-2-ylphenyl)-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine

3-[7-(2-bromo-4-propan-2-ylphenyl)-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine (PubChem CID 174471219) has the molecular formula C23H31BrN4 and a molecular weight of 443.43 g/mol. Its IUPAC name is 3-[7-(2-bromo-4-propan-2-ylphenyl)-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[7-(2-bromo-4-propan-2-ylphenyl)-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine
PubChem CID174471219
Molecular FormulaC23H31BrN4
Molecular Weight443.43 g/mol
Exact Mass442.17
IUPAC Name3-[7-(2-bromo-4-propan-2-ylphenyl)-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine
SMILESCNCCC(c1nc(C)nc2c1CCN2c1ccc(C(C)C)cc1Br)C1CC1
InChIInChI=1S/C23H31BrN4/c1-14(2)17-7-8-21(20(24)13-17)28-12-10-19-22(26-15(3)27-23(19)28)18(9-11-25-4)16-5-6-16/h7-8,13-14,16,18,25H,5-6,9-12H2,1-4H3
InChIKeyQRAIJPIDHAIZMW-UHFFFAOYSA-N
XLogP5.47
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.43
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[7-(2-bromo-4-propan-2-ylphenyl)-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(2-bromo-4-propan-2-ylphenyl)-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine?
The IUPAC name of 3-[7-(2-bromo-4-propan-2-ylphenyl)-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine (CID 174471219) is 3-[7-(2-bromo-4-propan-2-ylphenyl)-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine.
What is the SMILES notation for 3-[7-(2-bromo-4-propan-2-ylphenyl)-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine?
The canonical SMILES for 3-[7-(2-bromo-4-propan-2-ylphenyl)-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine is CNCCC(c1nc(C)nc2c1CCN2c1ccc(C(C)C)cc1Br)C1CC1.
What is the InChIKey of 3-[7-(2-bromo-4-propan-2-ylphenyl)-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine?
The InChIKey is QRAIJPIDHAIZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN4/c1-14(2)17-7-8-21(20(24)13-17)28-12-10-19-22(26-15(3)27-23(19)28)18(9-11-25-4)16-5-6-16/h7-8,13-14,16,18,25H,5-6,9-12H2,1-4H3.
What are the key properties of 3-[7-(2-bromo-4-propan-2-ylphenyl)-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine?
3-[7-(2-bromo-4-propan-2-ylphenyl)-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine has a molecular weight of 443.43 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2-bromo-4-propan-2-ylphenyl)-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine is sourced from PubChem (CID 174471219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).