[4-[4-[[1-[3-[1-[6-[1-[3-[1-[6-[1-[3-(dimethylamino)cyclobutyl]-4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-4-[[2-[1-(phosphonooxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate

C65H66N22O13P2S3 — CID 135255049

About [4-[4-[[1-[3-[1-[6-[1-[3-[1-[6-[1-[3-(dimethylamino)cyclobutyl]-4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-4-[[2-[1-(phosphonooxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate

[4-[4-[[1-[3-[1-[6-[1-[3-[1-[6-[1-[3-(dimethylamino)cyclobutyl]-4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-4-[[2-[1-(phosphonooxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate (PubChem CID 135255049) has the molecular formula C65H66N22O13P2S3 and a molecular weight of 1521.53 g/mol. Its IUPAC name is [4-[4-[[1-[3-[1-[6-[1-[3-[1-[6-[1-[3-(dimethylamino)cyclobutyl]-4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-4-[[2-[1-(phosphonooxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[4-[[1-[3-[1-[6-[1-[3-[1-[6-[1-[3-(dimethylamino)cyclobutyl]-4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-4-[[2-[1-(phosphonooxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate
• PubChem CID: 135255049
• Molecular Formula: C65H66N22O13P2S3
• Molecular Weight: 1521.53 g/mol
• Exact Mass: 1520.38
• IUPAC Name: [4-[4-[[1-[3-[1-[6-[1-[3-[1-[6-[1-[3-(dimethylamino)cyclobutyl]-4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-4-[[2-[1-(phosphonooxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate
• SMILES: CC(OC1CC(n2cc(NC(=O)c3csc(-c4cnn(COP(=O)(O)O)c4)n3)c(-c3ccccn3)n2)C1)c1ccc(-c2nn(C3CC(OC(C)c4ccc(-c5nn(C6CC(N(C)C)C6)cc5NC(=O)c5csc(-c6cn[nH]c6)n5)nc4)C3)cc2NC(=O)c2csc(-c3cnn(COP(=O)(O)O)c3)n2)nc1
• InChI: InChI=1S/C65H66N22O13P2S3/c1-35(37-8-10-49(67-19-37)58-52(27-85(80-58)43-13-42(14-43)82(3)4)74-60(88)54-30-103-63(76-54)39-21-69-70-22-39)100-47-17-45(18-47)87-29-53(75-62(90)56-32-105-65(78-56)41-24-72-84(26-41)34-98-102(94,95)96)59(81-87)50-11-9-38(20-68-50)36(2)99-46-15-44(16-46)86-28-51(57(79-86)48-7-5-6-12-66-48)73-61(89)55-31-104-64(77-55)40-23-71-83(25-40)33-97-101(91,92)93/h5-12,19-32,35-36,42-47H,13-18,33-34H2,1-4H3,(H,69,70)(H,73,89)(H,74,88)(H,75,90)(H2,91,92,93)(H2,94,95,96)
• InChIKey: JMJXZVCRFCFNGU-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 437.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 28
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1521.53
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[1-[3-[1-[6-[1-[3-[1-[6-[1-[3-(dimethylamino)cyclobutyl]-4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-4-[[2-[1-(phosphonooxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate?

The IUPAC name of [4-[4-[[1-[3-[1-[6-[1-[3-[1-[6-[1-[3-(dimethylamino)cyclobutyl]-4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-4-[[2-[1-(phosphonooxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate (CID 135255049) is [4-[4-[[1-[3-[1-[6-[1-[3-[1-[6-[1-[3-(dimethylamino)cyclobutyl]-4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-4-[[2-[1-(phosphonooxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [4-[4-[[1-[3-[1-[6-[1-[3-[1-[6-[1-[3-(dimethylamino)cyclobutyl]-4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-4-[[2-[1-(phosphonooxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate?

The canonical SMILES for [4-[4-[[1-[3-[1-[6-[1-[3-[1-[6-[1-[3-(dimethylamino)cyclobutyl]-4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-4-[[2-[1-(phosphonooxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate is CC(OC1CC(n2cc(NC(=O)c3csc(-c4cnn(COP(=O)(O)O)c4)n3)c(-c3ccccn3)n2)C1)c1ccc(-c2nn(C3CC(OC(C)c4ccc(-c5nn(C6CC(N(C)C)C6)cc5NC(=O)c5csc(-c6cn[nH]c6)n5)nc4)C3)cc2NC(=O)c2csc(-c3cnn(COP(=O)(O)O)c3)n2)nc1.

What is the InChIKey of [4-[4-[[1-[3-[1-[6-[1-[3-[1-[6-[1-[3-(dimethylamino)cyclobutyl]-4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-4-[[2-[1-(phosphonooxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate?

The InChIKey is JMJXZVCRFCFNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H66N22O13P2S3/c1-35(37-8-10-49(67-19-37)58-52(27-85(80-58)43-13-42(14-43)82(3)4)74-60(88)54-30-103-63(76-54)39-21-69-70-22-39)100-47-17-45(18-47)87-29-53(75-62(90)56-32-105-65(78-56)41-24-72-84(26-41)34-98-102(94,95)96)59(81-87)50-11-9-38(20-68-50)36(2)99-46-15-44(16-46)86-28-51(57(79-86)48-7-5-6-12-66-48)73-61(89)55-31-104-64(77-55)40-23-71-83(25-40)33-97-101(91,92)93/h5-12,19-32,35-36,42-47H,13-18,33-34H2,1-4H3,(H,69,70)(H,73,89)(H,74,88)(H,75,90)(H2,91,92,93)(H2,94,95,96).

What are the key properties of [4-[4-[[1-[3-[1-[6-[1-[3-[1-[6-[1-[3-(dimethylamino)cyclobutyl]-4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-4-[[2-[1-(phosphonooxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate?

[4-[4-[[1-[3-[1-[6-[1-[3-[1-[6-[1-[3-(dimethylamino)cyclobutyl]-4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-4-[[2-[1-(phosphonooxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate has a molecular weight of 1521.53 g/mol, XLogP of 10.07, 28 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[1-[3-[1-[6-[1-[3-[1-[6-[1-[3-(dimethylamino)cyclobutyl]-4-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-4-[[2-[1-(phosphonooxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 135255049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).