2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-4-N-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine

C26H27F2N7O5S2 — CID 122635395

IUPAC2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-4-N-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine
SMILESCCCN(C)c1nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc(Nc2cc(C)[nH]n2)c1OC
InChIInChI=1S/C26H27F2N7O5S2/c1-5-11-34(3)25-23(40-4)24(29-21-12-15(2)32-33-21)30-26(31-25)41-20-10-9-17(13-18(20)27)42(38,39)14-16-7-6-8-19(22(16)28)35(36)37/h6-10,12-13H,5,11,14H2,1-4H3,(H2,29,30,31,32,33)
InChIKeyRIWLSHLPKAVLOQ-UHFFFAOYSA-N
MW619.68 g/mol
LogP5.42
Rot. Bonds12

About 2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-4-N-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine

2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-4-N-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine (PubChem CID 122635395) has the molecular formula C26H27F2N7O5S2 and a molecular weight of 619.68 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-4-N-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-4-N-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine
PubChem CID122635395
Molecular FormulaC26H27F2N7O5S2
Molecular Weight619.68 g/mol
Exact Mass619.15
IUPAC Name2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-4-N-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine
SMILESCCCN(C)c1nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc(Nc2cc(C)[nH]n2)c1OC
InChIInChI=1S/C26H27F2N7O5S2/c1-5-11-34(3)25-23(40-4)24(29-21-12-15(2)32-33-21)30-26(31-25)41-20-10-9-17(13-18(20)27)42(38,39)14-16-7-6-8-19(22(16)28)35(36)37/h6-10,12-13H,5,11,14H2,1-4H3,(H2,29,30,31,32,33)
InChIKeyRIWLSHLPKAVLOQ-UHFFFAOYSA-N
XLogP5.42
TPSA156.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500619.68
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-4-N-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-4-N-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine (CID 122635395) is 2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-4-N-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-4-N-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-4-N-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine is CCCN(C)c1nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc(Nc2cc(C)[nH]n2)c1OC.
What is the InChIKey of 2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-4-N-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine?
The InChIKey is RIWLSHLPKAVLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O5S2/c1-5-11-34(3)25-23(40-4)24(29-21-12-15(2)32-33-21)30-26(31-25)41-20-10-9-17(13-18(20)27)42(38,39)14-16-7-6-8-19(22(16)28)35(36)37/h6-10,12-13H,5,11,14H2,1-4H3,(H2,29,30,31,32,33).
What are the key properties of 2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-4-N-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine?
2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-4-N-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine has a molecular weight of 619.68 g/mol, XLogP of 5.42, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-4-N-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 122635395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).