tert-butyl 4-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(1,2,3,6-tetrahydropyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2,2,2-trifluoroacetaldehyde

C47H53F3N12O3 — CID 160895700

About tert-butyl 4-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(1,2,3,6-tetrahydropyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2,2,2-trifluoroacetaldehyde

tert-butyl 4-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(1,2,3,6-tetrahydropyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2,2,2-trifluoroacetaldehyde (PubChem CID 160895700) has the molecular formula C47H53F3N12O3 and a molecular weight of 891.02 g/mol. Its IUPAC name is tert-butyl 4-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(1,2,3,6-tetrahydropyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl 4-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(1,2,3,6-tetrahydropyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2,2,2-trifluoroacetaldehyde
• PubChem CID: 160895700
• Molecular Formula: C47H53F3N12O3
• Molecular Weight: 891.02 g/mol
• Exact Mass: 890.43
• IUPAC Name: tert-butyl 4-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(1,2,3,6-tetrahydropyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2,2,2-trifluoroacetaldehyde
• SMILES: C[C@@H]1Cc2ncnc(C3=CCN(C(=O)OC(C)(C)C)CC3)c2CN1c1ccnc2[nH]ccc12.C[C@@H]1Cc2ncnc(C3=CCNCC3)c2CN1c1ccnc2[nH]ccc12.O=CC(F)(F)F
• InChI: InChI=1S/C25H30N6O2.C20H22N6.C2HF3O/c1-16-13-20-19(14-31(16)21-6-10-27-23-18(21)5-9-26-23)22(29-15-28-20)17-7-11-30(12-8-17)24(32)33-25(2,3)4;1-13-10-17-16(19(25-12-24-17)14-2-6-21-7-3-14)11-26(13)18-5-9-23-20-15(18)4-8-22-20;3-2(4,5)1-6/h5-7,9-10,15-16H,8,11-14H2,1-4H3,(H,26,27);2,4-5,8-9,12-13,21H,3,6-7,10-11H2,1H3,(H,22,23);1H/t16-;13-;/m11./s1
• InChIKey: SOVRKCPWIYSBLP-QQMVQUJFSA-N
• XLogP: 7.76
• TPSA: 174.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.02
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(1,2,3,6-tetrahydropyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl 4-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(1,2,3,6-tetrahydropyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2,2,2-trifluoroacetaldehyde (CID 160895700) is tert-butyl 4-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(1,2,3,6-tetrahydropyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl 4-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(1,2,3,6-tetrahydropyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl 4-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(1,2,3,6-tetrahydropyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2,2,2-trifluoroacetaldehyde is C[C@@H]1Cc2ncnc(C3=CCN(C(=O)OC(C)(C)C)CC3)c2CN1c1ccnc2[nH]ccc12.C[C@@H]1Cc2ncnc(C3=CCNCC3)c2CN1c1ccnc2[nH]ccc12.O=CC(F)(F)F.

What is the InChIKey of tert-butyl 4-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(1,2,3,6-tetrahydropyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2,2,2-trifluoroacetaldehyde?

The InChIKey is SOVRKCPWIYSBLP-QQMVQUJFSA-N. The full InChI is InChI=1S/C25H30N6O2.C20H22N6.C2HF3O/c1-16-13-20-19(14-31(16)21-6-10-27-23-18(21)5-9-26-23)22(29-15-28-20)17-7-11-30(12-8-17)24(32)33-25(2,3)4;1-13-10-17-16(19(25-12-24-17)14-2-6-21-7-3-14)11-26(13)18-5-9-23-20-15(18)4-8-22-20;3-2(4,5)1-6/h5-7,9-10,15-16H,8,11-14H2,1-4H3,(H,26,27);2,4-5,8-9,12-13,21H,3,6-7,10-11H2,1H3,(H,22,23);1H/t16-;13-;/m11./s1.

What are the key properties of tert-butyl 4-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(1,2,3,6-tetrahydropyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2,2,2-trifluoroacetaldehyde?

tert-butyl 4-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(1,2,3,6-tetrahydropyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2,2,2-trifluoroacetaldehyde has a molecular weight of 891.02 g/mol, XLogP of 7.76, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(1,2,3,6-tetrahydropyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160895700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).