N,N-dimethyl-2-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanamine

C40H45N11 — CID 11614515

About N,N-dimethyl-2-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanamine

N,N-dimethyl-2-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanamine (PubChem CID 11614515) has the molecular formula C40H45N11 and a molecular weight of 679.88 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanamine.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanamine
• PubChem CID: 11614515
• Molecular Formula: C40H45N11
• Molecular Weight: 679.88 g/mol
• Exact Mass: 679.39
• IUPAC Name: N,N-dimethyl-2-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanamine
• SMILES: CN(C)CCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3n2)CC1
• InChI: InChI=1S/C40H45N11/c1-48(2)20-21-49-22-24-51(25-23-49)40-42-27-33-26-34(30-8-4-3-5-9-30)36(43-37(33)45-40)31-13-11-29(12-14-31)28-50-18-15-32(16-19-50)38-44-39(47-46-38)35-10-6-7-17-41-35/h3-14,17,26-27,32H,15-16,18-25,28H2,1-2H3,(H,44,46,47)
• InChIKey: UGXRNXXGEXPELZ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 106.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.88
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanamine?

The IUPAC name of N,N-dimethyl-2-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanamine (CID 11614515) is N,N-dimethyl-2-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanamine.

What is the SMILES notation for N,N-dimethyl-2-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanamine?

The canonical SMILES for N,N-dimethyl-2-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanamine is CN(C)CCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3n2)CC1.

What is the InChIKey of N,N-dimethyl-2-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanamine?

The InChIKey is UGXRNXXGEXPELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N11/c1-48(2)20-21-49-22-24-51(25-23-49)40-42-27-33-26-34(30-8-4-3-5-9-30)36(43-37(33)45-40)31-13-11-29(12-14-31)28-50-18-15-32(16-19-50)38-44-39(47-46-38)35-10-6-7-17-41-35/h3-14,17,26-27,32H,15-16,18-25,28H2,1-2H3,(H,44,46,47).

What are the key properties of N,N-dimethyl-2-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanamine?

N,N-dimethyl-2-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanamine has a molecular weight of 679.88 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanamine is sourced from PubChem (CID 11614515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).