(4-bromopiperidin-1-yl)-[7-methyl-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone

C20H22BrN5O — CID 58560837

IUPAC(4-bromopiperidin-1-yl)-[7-methyl-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone
SMILESCc1ccc(Nc2ncnc3c2cc(C(=O)N2CCC(Br)CC2)n3C)cc1
InChIInChI=1S/C20H22BrN5O/c1-13-3-5-15(6-4-13)24-18-16-11-17(25(2)19(16)23-12-22-18)20(27)26-9-7-14(21)8-10-26/h3-6,11-12,14H,7-10H2,1-2H3,(H,22,23,24)
InChIKeyFIFOXWBVPNQRKR-UHFFFAOYSA-N
MW428.33 g/mol
LogP4.02
Rot. Bonds3

About (4-bromopiperidin-1-yl)-[7-methyl-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone

(4-bromopiperidin-1-yl)-[7-methyl-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone (PubChem CID 58560837) has the molecular formula C20H22BrN5O and a molecular weight of 428.33 g/mol. Its IUPAC name is (4-bromopiperidin-1-yl)-[7-methyl-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name(4-bromopiperidin-1-yl)-[7-methyl-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone
PubChem CID58560837
Molecular FormulaC20H22BrN5O
Molecular Weight428.33 g/mol
Exact Mass427.10
IUPAC Name(4-bromopiperidin-1-yl)-[7-methyl-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone
SMILESCc1ccc(Nc2ncnc3c2cc(C(=O)N2CCC(Br)CC2)n3C)cc1
InChIInChI=1S/C20H22BrN5O/c1-13-3-5-15(6-4-13)24-18-16-11-17(25(2)19(16)23-12-22-18)20(27)26-9-7-14(21)8-10-26/h3-6,11-12,14H,7-10H2,1-2H3,(H,22,23,24)
InChIKeyFIFOXWBVPNQRKR-UHFFFAOYSA-N
XLogP4.02
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromopiperidin-1-yl)-[7-methyl-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of (4-bromopiperidin-1-yl)-[7-methyl-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone (CID 58560837) is (4-bromopiperidin-1-yl)-[7-methyl-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for (4-bromopiperidin-1-yl)-[7-methyl-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for (4-bromopiperidin-1-yl)-[7-methyl-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone is Cc1ccc(Nc2ncnc3c2cc(C(=O)N2CCC(Br)CC2)n3C)cc1.
What is the InChIKey of (4-bromopiperidin-1-yl)-[7-methyl-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone?
The InChIKey is FIFOXWBVPNQRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O/c1-13-3-5-15(6-4-13)24-18-16-11-17(25(2)19(16)23-12-22-18)20(27)26-9-7-14(21)8-10-26/h3-6,11-12,14H,7-10H2,1-2H3,(H,22,23,24).
What are the key properties of (4-bromopiperidin-1-yl)-[7-methyl-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone?
(4-bromopiperidin-1-yl)-[7-methyl-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone has a molecular weight of 428.33 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromopiperidin-1-yl)-[7-methyl-4-(4-methylanilino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 58560837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).