6-(bromomethyl)-4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidine;4-[(4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidin-6-yl)methyl]thiomorpholine;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol

C55H57BrCl2N10OS2 — CID 159796629

About 6-(bromomethyl)-4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidine;4-[(4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidin-6-yl)methyl]thiomorpholine;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol

6-(bromomethyl)-4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidine;4-[(4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidin-6-yl)methyl]thiomorpholine;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 159796629) has the molecular formula C55H57BrCl2N10OS2 and a molecular weight of 1089.07 g/mol. Its IUPAC name is 6-(bromomethyl)-4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidine;4-[(4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidin-6-yl)methyl]thiomorpholine;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 6-(bromomethyl)-4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidine;4-[(4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidin-6-yl)methyl]thiomorpholine;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
• PubChem CID: 159796629
• Molecular Formula: C55H57BrCl2N10OS2
• Molecular Weight: 1089.07 g/mol
• Exact Mass: 1086.27
• IUPAC Name: 6-(bromomethyl)-4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidine;4-[(4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidin-6-yl)methyl]thiomorpholine;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
• SMILES: Clc1nc(-c2ccccc2)nc2c1C=C(CBr)C2.Clc1nc(-c2ccccc2)nc2c1C=C(CN1CCSCC1)C2.OC1CCC(Nc2nc(-c3ccccc3)nc3[nH]c(CN4CCSCC4)cc23)CC1
• InChI: InChI=1S/C23H29N5OS.C18H18ClN3S.C14H10BrClN2/c29-19-8-6-17(7-9-19)24-22-20-14-18(15-28-10-12-30-13-11-28)25-23(20)27-21(26-22)16-4-2-1-3-5-16;19-17-15-10-13(12-22-6-8-23-9-7-22)11-16(15)20-18(21-17)14-4-2-1-3-5-14;15-8-9-6-11-12(7-9)17-14(18-13(11)16)10-4-2-1-3-5-10/h1-5,14,17,19,29H,6-13,15H2,(H2,24,25,26,27);1-5,10H,6-9,11-12H2;1-6H,7-8H2
• InChIKey: NJGFOVYUQOHSAS-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 131.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.07
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidine;4-[(4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidin-6-yl)methyl]thiomorpholine;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?

The IUPAC name of 6-(bromomethyl)-4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidine;4-[(4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidin-6-yl)methyl]thiomorpholine;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 159796629) is 6-(bromomethyl)-4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidine;4-[(4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidin-6-yl)methyl]thiomorpholine;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for 6-(bromomethyl)-4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidine;4-[(4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidin-6-yl)methyl]thiomorpholine;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?

The canonical SMILES for 6-(bromomethyl)-4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidine;4-[(4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidin-6-yl)methyl]thiomorpholine;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is Clc1nc(-c2ccccc2)nc2c1C=C(CBr)C2.Clc1nc(-c2ccccc2)nc2c1C=C(CN1CCSCC1)C2.OC1CCC(Nc2nc(-c3ccccc3)nc3[nH]c(CN4CCSCC4)cc23)CC1.

What is the InChIKey of 6-(bromomethyl)-4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidine;4-[(4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidin-6-yl)methyl]thiomorpholine;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?

The InChIKey is NJGFOVYUQOHSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS.C18H18ClN3S.C14H10BrClN2/c29-19-8-6-17(7-9-19)24-22-20-14-18(15-28-10-12-30-13-11-28)25-23(20)27-21(26-22)16-4-2-1-3-5-16;19-17-15-10-13(12-22-6-8-23-9-7-22)11-16(15)20-18(21-17)14-4-2-1-3-5-14;15-8-9-6-11-12(7-9)17-14(18-13(11)16)10-4-2-1-3-5-10/h1-5,14,17,19,29H,6-13,15H2,(H2,24,25,26,27);1-5,10H,6-9,11-12H2;1-6H,7-8H2.

What are the key properties of 6-(bromomethyl)-4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidine;4-[(4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidin-6-yl)methyl]thiomorpholine;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?

6-(bromomethyl)-4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidine;4-[(4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidin-6-yl)methyl]thiomorpholine;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 1089.07 g/mol, XLogP of 11.81, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(bromomethyl)-4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidine;4-[(4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidin-6-yl)methyl]thiomorpholine;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 159796629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).