6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-2-N-(4-fluorophenyl)-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine

C29H34FN9O — CID 141494066

About 6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-2-N-(4-fluorophenyl)-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine

6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-2-N-(4-fluorophenyl)-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine (PubChem CID 141494066) has the molecular formula C29H34FN9O and a molecular weight of 543.65 g/mol. Its IUPAC name is 6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-2-N-(4-fluorophenyl)-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine.

Molecular Properties

• Compound Name: 6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-2-N-(4-fluorophenyl)-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine
• PubChem CID: 141494066
• Molecular Formula: C29H34FN9O
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.29
• IUPAC Name: 6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-2-N-(4-fluorophenyl)-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine
• SMILES: CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCOCC5)nc(Nc5ccc(F)cc5)nc4cn3)nc2)CC1
• InChI: InChI=1S/C29H34FN9O/c1-37(2)22-9-11-38(12-10-22)23-7-8-26(31-18-23)35-27-17-24-25(19-32-27)34-29(33-21-5-3-20(30)4-6-21)36-28(24)39-13-15-40-16-14-39/h3-8,17-19,22H,9-16H2,1-2H3,(H,31,32,35)(H,33,34,36)
• InChIKey: AITYTJFCJFZHNA-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 94.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-2-N-(4-fluorophenyl)-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine?

The IUPAC name of 6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-2-N-(4-fluorophenyl)-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine (CID 141494066) is 6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-2-N-(4-fluorophenyl)-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine.

What is the SMILES notation for 6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-2-N-(4-fluorophenyl)-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine?

The canonical SMILES for 6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-2-N-(4-fluorophenyl)-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine is CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCOCC5)nc(Nc5ccc(F)cc5)nc4cn3)nc2)CC1.

What is the InChIKey of 6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-2-N-(4-fluorophenyl)-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine?

The InChIKey is AITYTJFCJFZHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN9O/c1-37(2)22-9-11-38(12-10-22)23-7-8-26(31-18-23)35-27-17-24-25(19-32-27)34-29(33-21-5-3-20(30)4-6-21)36-28(24)39-13-15-40-16-14-39/h3-8,17-19,22H,9-16H2,1-2H3,(H,31,32,35)(H,33,34,36).

What are the key properties of 6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-2-N-(4-fluorophenyl)-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine?

6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-2-N-(4-fluorophenyl)-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine has a molecular weight of 543.65 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-2-N-(4-fluorophenyl)-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine is sourced from PubChem (CID 141494066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).