N-[(2R)-7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enamide

C31H29N7O2 — CID 168817835

About N-[(2R)-7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enamide

N-[(2R)-7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enamide (PubChem CID 168817835) has the molecular formula C31H29N7O2 and a molecular weight of 531.62 g/mol. Its IUPAC name is N-[(2R)-7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(2R)-7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enamide
• PubChem CID: 168817835
• Molecular Formula: C31H29N7O2
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.24
• IUPAC Name: N-[(2R)-7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@@H]1CCc2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)cc4)c4c(N)ncnc4n3C)cc2C1
• InChI: InChI=1S/C31H29N7O2/c1-4-25(39)37-23-10-7-19-5-6-21(15-22(19)16-23)28-26(27-29(32)34-17-35-30(27)38(28)3)20-8-11-24(12-9-20)40-31-33-14-13-18(2)36-31/h4-6,8-9,11-15,17,23H,1,7,10,16H2,2-3H3,(H,37,39)(H2,32,34,35)/t23-/m1/s1
• InChIKey: KLVZAPAVSDPPLM-HSZRJFAPSA-N
• XLogP: 4.93
• TPSA: 120.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enamide?

The IUPAC name of N-[(2R)-7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enamide (CID 168817835) is N-[(2R)-7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enamide.

What is the SMILES notation for N-[(2R)-7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enamide?

The canonical SMILES for N-[(2R)-7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enamide is C=CC(=O)N[C@@H]1CCc2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)cc4)c4c(N)ncnc4n3C)cc2C1.

What is the InChIKey of N-[(2R)-7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enamide?

The InChIKey is KLVZAPAVSDPPLM-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H29N7O2/c1-4-25(39)37-23-10-7-19-5-6-21(15-22(19)16-23)28-26(27-29(32)34-17-35-30(27)38(28)3)20-8-11-24(12-9-20)40-31-33-14-13-18(2)36-31/h4-6,8-9,11-15,17,23H,1,7,10,16H2,2-3H3,(H,37,39)(H2,32,34,35)/t23-/m1/s1.

What are the key properties of N-[(2R)-7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enamide?

N-[(2R)-7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enamide has a molecular weight of 531.62 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enamide is sourced from PubChem (CID 168817835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).