disodium bis(1-amino-4-[2-[[(5-chloro-6-fluoropyrimidin-4-yl)amino]methyl]-4-methyl-6-sulfoanilino]-9,10-dioxoanthracene-2-sulfonate)

C52H36Cl2F2N10Na2O16S4 — CID 71435220

IUPACdisodium bis(1-amino-4-[2-[[(5-chloro-6-fluoropyrimidin-4-yl)amino]methyl]-4-methyl-6-sulfoanilino]-9,10-dioxoanthracene-2-sulfonate)
SMILESCc1cc(CNc2ncnc(F)c2Cl)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1.Cc1cc(CNc2ncnc(F)c2Cl)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1.[Na+].[Na+]
InChIInChI=1S/2C26H19ClFN5O8S2.2Na/c2*1-11-6-12(9-30-26-20(27)25(28)31-10-32-26)22(17(7-11)43(39,40)41)33-15-8-16(42(36,37)38)21(29)19-18(15)23(34)13-4-2-3-5-14(13)24(19)35;;/h2*2-8,10,33H,9,29H2,1H3,(H,30,31,32)(H,36,37,38)(H,39,40,41);;/q;;2*+1/p-2
InChIKeyRFPWBTSURHYUCK-UHFFFAOYSA-L
MW1340.06 g/mol
LogP0.89
Rot. Bonds14

About disodium bis(1-amino-4-[2-[[(5-chloro-6-fluoropyrimidin-4-yl)amino]methyl]-4-methyl-6-sulfoanilino]-9,10-dioxoanthracene-2-sulfonate)

disodium bis(1-amino-4-[2-[[(5-chloro-6-fluoropyrimidin-4-yl)amino]methyl]-4-methyl-6-sulfoanilino]-9,10-dioxoanthracene-2-sulfonate) (PubChem CID 71435220) has the molecular formula C52H36Cl2F2N10Na2O16S4 and a molecular weight of 1340.06 g/mol. Its IUPAC name is disodium bis(1-amino-4-[2-[[(5-chloro-6-fluoropyrimidin-4-yl)amino]methyl]-4-methyl-6-sulfoanilino]-9,10-dioxoanthracene-2-sulfonate).

Molecular Properties

Compound Namedisodium bis(1-amino-4-[2-[[(5-chloro-6-fluoropyrimidin-4-yl)amino]methyl]-4-methyl-6-sulfoanilino]-9,10-dioxoanthracene-2-sulfonate)
PubChem CID71435220
Molecular FormulaC52H36Cl2F2N10Na2O16S4
Molecular Weight1340.06 g/mol
Exact Mass1338.03
IUPAC Namedisodium bis(1-amino-4-[2-[[(5-chloro-6-fluoropyrimidin-4-yl)amino]methyl]-4-methyl-6-sulfoanilino]-9,10-dioxoanthracene-2-sulfonate)
SMILESCc1cc(CNc2ncnc(F)c2Cl)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1.Cc1cc(CNc2ncnc(F)c2Cl)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1.[Na+].[Na+]
InChIInChI=1S/2C26H19ClFN5O8S2.2Na/c2*1-11-6-12(9-30-26-20(27)25(28)31-10-32-26)22(17(7-11)43(39,40)41)33-15-8-16(42(36,37)38)21(29)19-18(15)23(34)13-4-2-3-5-14(13)24(19)35;;/h2*2-8,10,33H,9,29H2,1H3,(H,30,31,32)(H,36,37,38)(H,39,40,41);;/q;;2*+1/p-2
InChIKeyRFPWBTSURHYUCK-UHFFFAOYSA-L
XLogP0.89
TPSA443.14 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001340.06
LogP ≤ 50.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium bis(1-amino-4-[2-[[(5-chloro-6-fluoropyrimidin-4-yl)amino]methyl]-4-methyl-6-sulfoanilino]-9,10-dioxoanthracene-2-sulfonate)?
The IUPAC name of disodium bis(1-amino-4-[2-[[(5-chloro-6-fluoropyrimidin-4-yl)amino]methyl]-4-methyl-6-sulfoanilino]-9,10-dioxoanthracene-2-sulfonate) (CID 71435220) is disodium bis(1-amino-4-[2-[[(5-chloro-6-fluoropyrimidin-4-yl)amino]methyl]-4-methyl-6-sulfoanilino]-9,10-dioxoanthracene-2-sulfonate).
What is the SMILES notation for disodium bis(1-amino-4-[2-[[(5-chloro-6-fluoropyrimidin-4-yl)amino]methyl]-4-methyl-6-sulfoanilino]-9,10-dioxoanthracene-2-sulfonate)?
The canonical SMILES for disodium bis(1-amino-4-[2-[[(5-chloro-6-fluoropyrimidin-4-yl)amino]methyl]-4-methyl-6-sulfoanilino]-9,10-dioxoanthracene-2-sulfonate) is Cc1cc(CNc2ncnc(F)c2Cl)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1.Cc1cc(CNc2ncnc(F)c2Cl)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1.[Na+].[Na+].
What is the InChIKey of disodium bis(1-amino-4-[2-[[(5-chloro-6-fluoropyrimidin-4-yl)amino]methyl]-4-methyl-6-sulfoanilino]-9,10-dioxoanthracene-2-sulfonate)?
The InChIKey is RFPWBTSURHYUCK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H19ClFN5O8S2.2Na/c2*1-11-6-12(9-30-26-20(27)25(28)31-10-32-26)22(17(7-11)43(39,40)41)33-15-8-16(42(36,37)38)21(29)19-18(15)23(34)13-4-2-3-5-14(13)24(19)35;;/h2*2-8,10,33H,9,29H2,1H3,(H,30,31,32)(H,36,37,38)(H,39,40,41);;/q;;2*+1/p-2.
What are the key properties of disodium bis(1-amino-4-[2-[[(5-chloro-6-fluoropyrimidin-4-yl)amino]methyl]-4-methyl-6-sulfoanilino]-9,10-dioxoanthracene-2-sulfonate)?
disodium bis(1-amino-4-[2-[[(5-chloro-6-fluoropyrimidin-4-yl)amino]methyl]-4-methyl-6-sulfoanilino]-9,10-dioxoanthracene-2-sulfonate) has a molecular weight of 1340.06 g/mol, XLogP of 0.89, 14 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(1-amino-4-[2-[[(5-chloro-6-fluoropyrimidin-4-yl)amino]methyl]-4-methyl-6-sulfoanilino]-9,10-dioxoanthracene-2-sulfonate) is sourced from PubChem (CID 71435220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).