tert-butyl 4-hydroxy-4-[(4-oxo-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-3-yl)methyl]piperidine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidine;4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidine;3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-4-one;3-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-4-one;5-prop-2-enyl-3H-pyrrolo[3,2-d]pyrimidin-4-one

C87H99Cl2F3N20O11 — CID 160642157

About tert-butyl 4-hydroxy-4-[(4-oxo-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-3-yl)methyl]piperidine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidine;4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidine;3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-4-one;3-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-4-one;5-prop-2-enyl-3H-pyrrolo[3,2-d]pyrimidin-4-one

tert-butyl 4-hydroxy-4-[(4-oxo-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-3-yl)methyl]piperidine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidine;4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidine;3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-4-one;3-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-4-one;5-prop-2-enyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 160642157) has the molecular formula C87H99Cl2F3N20O11 and a molecular weight of 1728.78 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-[(4-oxo-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-3-yl)methyl]piperidine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidine;4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidine;3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-4-one;3-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-4-one;5-prop-2-enyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: tert-butyl 4-hydroxy-4-[(4-oxo-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-3-yl)methyl]piperidine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidine;4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidine;3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-4-one;3-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-4-one;5-prop-2-enyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
• PubChem CID: 160642157
• Molecular Formula: C87H99Cl2F3N20O11
• Molecular Weight: 1728.78 g/mol
• Exact Mass: 1726.71
• IUPAC Name: tert-butyl 4-hydroxy-4-[(4-oxo-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-3-yl)methyl]piperidine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidine;4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidine;3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-4-one;3-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-4-one;5-prop-2-enyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
• SMILES: C=CCn1ccc2nc[nH]c(=O)c21.C=CCn1ccc2ncn(CC3(O)CCN(C(=O)C(F)(F)F)CC3)c(=O)c21.C=CCn1ccc2ncn(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)c(=O)c21.C=CCn1ccc2ncn(CC3(O)CCN(C(=O)OC(C)(C)C)CC3)c(=O)c21.C=CCn1ccc2ncnc(Cl)c21.Clc1ncnc2c1CC=C2
• InChI: InChI=1S/C25H30N4O3.C20H28N4O4.C17H19F3N4O3.C9H8ClN3.C9H9N3O.C7H5ClN2/c1-3-12-28-13-9-21-23(28)24(31)29(18-26-21)17-25(32)10-14-27(15-11-25)22(30)16-19(2)20-7-5-4-6-8-20;1-5-9-22-10-6-15-16(22)17(25)24(14-21-15)13-20(27)7-11-23(12-8-20)18(26)28-19(2,3)4;1-2-6-22-7-3-12-13(22)14(25)24(11-21-12)10-16(27)4-8-23(9-5-16)15(26)17(18,19)20;1-2-4-13-5-3-7-8(13)9(10)12-6-11-7;1-2-4-12-5-3-7-8(12)9(13)11-6-10-7;8-7-5-2-1-3-6(5)9-4-10-7/h3-9,13,18-19,32H,1,10-12,14-17H2,2H3;5-6,10,14,27H,1,7-9,11-13H2,2-4H3;2-3,7,11,27H,1,4-6,8-10H2;2-3,5-6H,1,4H2;2-3,5-6H,1,4H2,(H,10,11,13);1,3-4H,2H2/t19-;;;;;/m1...../s1
• InChIKey: RJHXJQIYWKZITL-CNSZFBLDSA-N
• XLogP: 11.26
• TPSA: 357.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1728.78
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-4-[(4-oxo-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-3-yl)methyl]piperidine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidine;4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidine;3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-4-one;3-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-4-one;5-prop-2-enyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?

The IUPAC name of tert-butyl 4-hydroxy-4-[(4-oxo-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-3-yl)methyl]piperidine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidine;4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidine;3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-4-one;3-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-4-one;5-prop-2-enyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (CID 160642157) is tert-butyl 4-hydroxy-4-[(4-oxo-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-3-yl)methyl]piperidine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidine;4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidine;3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-4-one;3-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-4-one;5-prop-2-enyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.

What is the SMILES notation for tert-butyl 4-hydroxy-4-[(4-oxo-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-3-yl)methyl]piperidine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidine;4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidine;3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-4-one;3-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-4-one;5-prop-2-enyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?

The canonical SMILES for tert-butyl 4-hydroxy-4-[(4-oxo-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-3-yl)methyl]piperidine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidine;4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidine;3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-4-one;3-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-4-one;5-prop-2-enyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is C=CCn1ccc2nc[nH]c(=O)c21.C=CCn1ccc2ncn(CC3(O)CCN(C(=O)C(F)(F)F)CC3)c(=O)c21.C=CCn1ccc2ncn(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)c(=O)c21.C=CCn1ccc2ncn(CC3(O)CCN(C(=O)OC(C)(C)C)CC3)c(=O)c21.C=CCn1ccc2ncnc(Cl)c21.Clc1ncnc2c1CC=C2.

What is the InChIKey of tert-butyl 4-hydroxy-4-[(4-oxo-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-3-yl)methyl]piperidine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidine;4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidine;3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-4-one;3-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-4-one;5-prop-2-enyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?

The InChIKey is RJHXJQIYWKZITL-CNSZFBLDSA-N. The full InChI is InChI=1S/C25H30N4O3.C20H28N4O4.C17H19F3N4O3.C9H8ClN3.C9H9N3O.C7H5ClN2/c1-3-12-28-13-9-21-23(28)24(31)29(18-26-21)17-25(32)10-14-27(15-11-25)22(30)16-19(2)20-7-5-4-6-8-20;1-5-9-22-10-6-15-16(22)17(25)24(14-21-15)13-20(27)7-11-23(12-8-20)18(26)28-19(2,3)4;1-2-6-22-7-3-12-13(22)14(25)24(11-21-12)10-16(27)4-8-23(9-5-16)15(26)17(18,19)20;1-2-4-13-5-3-7-8(13)9(10)12-6-11-7;1-2-4-12-5-3-7-8(12)9(13)11-6-10-7;8-7-5-2-1-3-6(5)9-4-10-7/h3-9,13,18-19,32H,1,10-12,14-17H2,2H3;5-6,10,14,27H,1,7-9,11-13H2,2-4H3;2-3,7,11,27H,1,4-6,8-10H2;2-3,5-6H,1,4H2;2-3,5-6H,1,4H2,(H,10,11,13);1,3-4H,2H2/t19-;;;;;/m1...../s1.

What are the key properties of tert-butyl 4-hydroxy-4-[(4-oxo-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-3-yl)methyl]piperidine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidine;4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidine;3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-4-one;3-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-4-one;5-prop-2-enyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?

tert-butyl 4-hydroxy-4-[(4-oxo-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-3-yl)methyl]piperidine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidine;4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidine;3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-4-one;3-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-4-one;5-prop-2-enyl-3H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 1728.78 g/mol, XLogP of 11.26, 19 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-hydroxy-4-[(4-oxo-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-3-yl)methyl]piperidine-1-carboxylate;4-chloro-5H-cyclopenta[d]pyrimidine;4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidine;3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-4-one;3-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-4-one;5-prop-2-enyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 160642157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).