5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine

C19H13F2N5O3S — CID 146713005

IUPAC5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine
SMILESCS(=O)c1cccc(Nc2ncc(F)c(-c3c[nH]c4c([N+](=O)[O-])cccc34)n2)c1F
InChIInChI=1S/C19H13F2N5O3S/c1-30(29)15-7-3-5-13(16(15)21)24-19-23-9-12(20)17(25-19)11-8-22-18-10(11)4-2-6-14(18)26(27)28/h2-9,22H,1H3,(H,23,24,25)
InChIKeyRCHYWSSPDPSJPS-UHFFFAOYSA-N
MW429.41 g/mol
LogP4.29
Rot. Bonds5

About 5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine

5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine (PubChem CID 146713005) has the molecular formula C19H13F2N5O3S and a molecular weight of 429.41 g/mol. Its IUPAC name is 5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine
PubChem CID146713005
Molecular FormulaC19H13F2N5O3S
Molecular Weight429.41 g/mol
Exact Mass429.07
IUPAC Name5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine
SMILESCS(=O)c1cccc(Nc2ncc(F)c(-c3c[nH]c4c([N+](=O)[O-])cccc34)n2)c1F
InChIInChI=1S/C19H13F2N5O3S/c1-30(29)15-7-3-5-13(16(15)21)24-19-23-9-12(20)17(25-19)11-8-22-18-10(11)4-2-6-14(18)26(27)28/h2-9,22H,1H3,(H,23,24,25)
InChIKeyRCHYWSSPDPSJPS-UHFFFAOYSA-N
XLogP4.29
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

4-(6-methylsulfonyl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 145444157
2-(6-(2-fluorophenyl)pyridin-3-yl)-6-(methylsulfonyl)-1H-benzo[d]imidazole
CID 44465737
2-[5-(2-Fluorophenyl)pyridin-2-yl]-6-(methylsulfonyl)-1H-benzimidazole
CID 44465738
N4-(3-chloro-1H-indol-7-yl)-N2-(3-(methylsulfonyl)phenyl)pyrimidine-2,4-diamine
CID 52946934
4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine
CID 53363044
US10961228, Example 2
CID 135240327
US10961228, Example 38
CID 135240383
US10961228, Example 14
CID 135240665
5-iodo-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine
CID 53361565
US10961228, Example 26
CID 135240312
US10961228, Example 46
CID 135240318
US10961228, Example 48
CID 135240325

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine (CID 146713005) is 5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine is CS(=O)c1cccc(Nc2ncc(F)c(-c3c[nH]c4c([N+](=O)[O-])cccc34)n2)c1F.
What is the InChIKey of 5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine?
The InChIKey is RCHYWSSPDPSJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N5O3S/c1-30(29)15-7-3-5-13(16(15)21)24-19-23-9-12(20)17(25-19)11-8-22-18-10(11)4-2-6-14(18)26(27)28/h2-9,22H,1H3,(H,23,24,25).
What are the key properties of 5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine?
5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine has a molecular weight of 429.41 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 146713005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).