6-[amino-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-4-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpyrimidine-4,5-diamine

C30H42F2N6O5S — CID 123941910

About 6-[amino-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-4-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpyrimidine-4,5-diamine

6-[amino-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-4-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpyrimidine-4,5-diamine (PubChem CID 123941910) has the molecular formula C30H42F2N6O5S and a molecular weight of 636.77 g/mol. Its IUPAC name is 6-[amino-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-4-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpyrimidine-4,5-diamine.

Molecular Properties

• Compound Name: 6-[amino-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-4-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpyrimidine-4,5-diamine
• PubChem CID: 123941910
• Molecular Formula: C30H42F2N6O5S
• Molecular Weight: 636.77 g/mol
• Exact Mass: 636.29
• IUPAC Name: 6-[amino-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-4-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpyrimidine-4,5-diamine
• SMILES: CCCSc1nc(NC2CC2c2ccc(F)c(F)c2)c(N)c(N(N)C2CC(OCC3COC(C)(C)O3)C3OC(C)(C)OC32)n1
• InChI: InChI=1S/C30H42F2N6O5S/c1-6-9-44-28-36-26(35-20-11-17(20)15-7-8-18(31)19(32)10-15)23(33)27(37-28)38(34)21-12-22(25-24(21)42-30(4,5)43-25)39-13-16-14-40-29(2,3)41-16/h7-8,10,16-17,20-22,24-25H,6,9,11-14,33-34H2,1-5H3,(H,35,36,37)
• InChIKey: UDFZUHPJRYTMIN-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 139.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.77
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[amino-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-4-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpyrimidine-4,5-diamine?

The IUPAC name of 6-[amino-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-4-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpyrimidine-4,5-diamine (CID 123941910) is 6-[amino-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-4-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpyrimidine-4,5-diamine.

What is the SMILES notation for 6-[amino-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-4-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpyrimidine-4,5-diamine?

The canonical SMILES for 6-[amino-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-4-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpyrimidine-4,5-diamine is CCCSc1nc(NC2CC2c2ccc(F)c(F)c2)c(N)c(N(N)C2CC(OCC3COC(C)(C)O3)C3OC(C)(C)OC32)n1.

What is the InChIKey of 6-[amino-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-4-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpyrimidine-4,5-diamine?

The InChIKey is UDFZUHPJRYTMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F2N6O5S/c1-6-9-44-28-36-26(35-20-11-17(20)15-7-8-18(31)19(32)10-15)23(33)27(37-28)38(34)21-12-22(25-24(21)42-30(4,5)43-25)39-13-16-14-40-29(2,3)41-16/h7-8,10,16-17,20-22,24-25H,6,9,11-14,33-34H2,1-5H3,(H,35,36,37).

What are the key properties of 6-[amino-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-4-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpyrimidine-4,5-diamine?

6-[amino-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-4-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpyrimidine-4,5-diamine has a molecular weight of 636.77 g/mol, XLogP of 4.32, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[amino-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-4-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpyrimidine-4,5-diamine is sourced from PubChem (CID 123941910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).