2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide

C45H55FN14O3 — CID 178071157

About 2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide

2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide (PubChem CID 178071157) has the molecular formula C45H55FN14O3 and a molecular weight of 859.03 g/mol. Its IUPAC name is 2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide
• PubChem CID: 178071157
• Molecular Formula: C45H55FN14O3
• Molecular Weight: 859.03 g/mol
• Exact Mass: 858.46
• IUPAC Name: 2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC5CCN(C6CC(Nc7nc(F)ccc7C(=O)Nc7ccc(N(C)C)nn7)C6)C5)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C45H55FN14O3/c1-27-35-24-48-45(53-42(35)60(31-7-5-6-8-31)44(63)40(27)28(2)61)52-37-12-9-32(23-47-37)58-19-17-57(18-20-58)25-29-15-16-59(26-29)33-21-30(22-33)49-41-34(10-11-36(46)50-41)43(62)51-38-13-14-39(55-54-38)56(3)4/h9-14,23-24,29-31,33H,5-8,15-22,25-26H2,1-4H3,(H,49,50)(H,51,54,62)(H,47,48,52,53)
• InChIKey: AFQVNTZLWOGRIJ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 182.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.03
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide?

The IUPAC name of 2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide (CID 178071157) is 2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide.

What is the SMILES notation for 2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide?

The canonical SMILES for 2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC5CCN(C6CC(Nc7nc(F)ccc7C(=O)Nc7ccc(N(C)C)nn7)C6)C5)CC4)cn3)nc2n(C2CCCC2)c1=O.

What is the InChIKey of 2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide?

The InChIKey is AFQVNTZLWOGRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55FN14O3/c1-27-35-24-48-45(53-42(35)60(31-7-5-6-8-31)44(63)40(27)28(2)61)52-37-12-9-32(23-47-37)58-19-17-57(18-20-58)25-29-15-16-59(26-29)33-21-30(22-33)49-41-34(10-11-36(46)50-41)43(62)51-38-13-14-39(55-54-38)56(3)4/h9-14,23-24,29-31,33H,5-8,15-22,25-26H2,1-4H3,(H,49,50)(H,51,54,62)(H,47,48,52,53).

What are the key properties of 2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide?

2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide has a molecular weight of 859.03 g/mol, XLogP of 5.29, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide is sourced from PubChem (CID 178071157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).