N-(3-cyclopropylsulfonyl-2-fluorophenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine

C22H18FN5O4S — CID 151917162

IUPACN-(3-cyclopropylsulfonyl-2-fluorophenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine
SMILESCc1cnc(Nc2cccc(S(=O)(=O)C3CC3)c2F)nc1-c1c[nH]c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C22H18FN5O4S/c1-12-10-25-22(26-16-5-3-7-18(19(16)23)33(31,32)13-8-9-13)27-20(12)15-11-24-21-14(15)4-2-6-17(21)28(29)30/h2-7,10-11,13,24H,8-9H2,1H3,(H,25,26,27)
InChIKeySVZOZSRUAMPGDP-UHFFFAOYSA-N
MW467.48 g/mol
LogP4.66
Rot. Bonds6

About N-(3-cyclopropylsulfonyl-2-fluorophenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine

N-(3-cyclopropylsulfonyl-2-fluorophenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine (PubChem CID 151917162) has the molecular formula C22H18FN5O4S and a molecular weight of 467.48 g/mol. Its IUPAC name is N-(3-cyclopropylsulfonyl-2-fluorophenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-cyclopropylsulfonyl-2-fluorophenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine
PubChem CID151917162
Molecular FormulaC22H18FN5O4S
Molecular Weight467.48 g/mol
Exact Mass467.11
IUPAC NameN-(3-cyclopropylsulfonyl-2-fluorophenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine
SMILESCc1cnc(Nc2cccc(S(=O)(=O)C3CC3)c2F)nc1-c1c[nH]c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C22H18FN5O4S/c1-12-10-25-22(26-16-5-3-7-18(19(16)23)33(31,32)13-8-9-13)27-20(12)15-11-24-21-14(15)4-2-6-17(21)28(29)30/h2-7,10-11,13,24H,8-9H2,1H3,(H,25,26,27)
InChIKeySVZOZSRUAMPGDP-UHFFFAOYSA-N
XLogP4.66
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-(3-cyclopropylsulfonyl-2-fluorophenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine?
The IUPAC name of N-(3-cyclopropylsulfonyl-2-fluorophenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine (CID 151917162) is N-(3-cyclopropylsulfonyl-2-fluorophenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(3-cyclopropylsulfonyl-2-fluorophenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-(3-cyclopropylsulfonyl-2-fluorophenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine is Cc1cnc(Nc2cccc(S(=O)(=O)C3CC3)c2F)nc1-c1c[nH]c2c([N+](=O)[O-])cccc12.
What is the InChIKey of N-(3-cyclopropylsulfonyl-2-fluorophenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine?
The InChIKey is SVZOZSRUAMPGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O4S/c1-12-10-25-22(26-16-5-3-7-18(19(16)23)33(31,32)13-8-9-13)27-20(12)15-11-24-21-14(15)4-2-6-17(21)28(29)30/h2-7,10-11,13,24H,8-9H2,1H3,(H,25,26,27).
What are the key properties of N-(3-cyclopropylsulfonyl-2-fluorophenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine?
N-(3-cyclopropylsulfonyl-2-fluorophenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine has a molecular weight of 467.48 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopropylsulfonyl-2-fluorophenyl)-5-methyl-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 151917162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).