disodium;[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-4-pyridinyl]pyrimidin-4-yl]-[(5-propan-2-yl-2-pyridinyl)sulfonyl]azanide

C27H25N9Na2O6S — CID 6918475

IUPACdisodium;[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-4-pyridinyl]pyrimidin-4-yl]-[(5-propan-2-yl-2-pyridinyl)sulfonyl]azanide
SMILESCOc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccnc(-c3nnn[n-]3)c2)nc1OCCO.[Na+].[Na+]
InChIInChI=1S/C27H25N9O6S.2Na/c1-16(2)18-8-9-22(29-15-18)43(38,39)34-26-23(42-21-7-5-4-6-20(21)40-3)27(41-13-12-37)31-24(30-26)17-10-11-28-19(14-17)25-32-35-36-33-25;;/h4-11,14-16,37H,12-13H2,1-3H3;;/q-2;2*+1
InChIKeyLJEMFZYMXONDDJ-UHFFFAOYSA-N
MW649.60 g/mol
LogP-2.56
Rot. Bonds12

About disodium;[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-4-pyridinyl]pyrimidin-4-yl]-[(5-propan-2-yl-2-pyridinyl)sulfonyl]azanide

disodium;[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-4-pyridinyl]pyrimidin-4-yl]-[(5-propan-2-yl-2-pyridinyl)sulfonyl]azanide (PubChem CID 6918475) has the molecular formula C27H25N9Na2O6S and a molecular weight of 649.60 g/mol. Its IUPAC name is disodium;[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-4-pyridinyl]pyrimidin-4-yl]-[(5-propan-2-yl-2-pyridinyl)sulfonyl]azanide.

Molecular Properties

Compound Namedisodium;[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-4-pyridinyl]pyrimidin-4-yl]-[(5-propan-2-yl-2-pyridinyl)sulfonyl]azanide
PubChem CID6918475
Molecular FormulaC27H25N9Na2O6S
Molecular Weight649.60 g/mol
Exact Mass649.14
IUPAC Namedisodium;[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-4-pyridinyl]pyrimidin-4-yl]-[(5-propan-2-yl-2-pyridinyl)sulfonyl]azanide
SMILESCOc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccnc(-c3nnn[n-]3)c2)nc1OCCO.[Na+].[Na+]
InChIInChI=1S/C27H25N9O6S.2Na/c1-16(2)18-8-9-22(29-15-18)43(38,39)34-26-23(42-21-7-5-4-6-20(21)40-3)27(41-13-12-37)31-24(30-26)17-10-11-28-19(14-17)25-32-35-36-33-25;;/h4-11,14-16,37H,12-13H2,1-3H3;;/q-2;2*+1
InChIKeyLJEMFZYMXONDDJ-UHFFFAOYSA-N
XLogP-2.56
TPSA200.49 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.60
LogP ≤ 5-2.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze disodium;[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-4-pyridinyl]pyrimidin-4-yl]-[(5-propan-2-yl-2-pyridinyl)sulfonyl]azanide with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-4-pyridinyl]pyrimidin-4-yl]-[(5-propan-2-yl-2-pyridinyl)sulfonyl]azanide?
The IUPAC name of disodium;[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-4-pyridinyl]pyrimidin-4-yl]-[(5-propan-2-yl-2-pyridinyl)sulfonyl]azanide (CID 6918475) is disodium;[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-4-pyridinyl]pyrimidin-4-yl]-[(5-propan-2-yl-2-pyridinyl)sulfonyl]azanide.
What is the SMILES notation for disodium;[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-4-pyridinyl]pyrimidin-4-yl]-[(5-propan-2-yl-2-pyridinyl)sulfonyl]azanide?
The canonical SMILES for disodium;[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-4-pyridinyl]pyrimidin-4-yl]-[(5-propan-2-yl-2-pyridinyl)sulfonyl]azanide is COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccnc(-c3nnn[n-]3)c2)nc1OCCO.[Na+].[Na+].
What is the InChIKey of disodium;[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-4-pyridinyl]pyrimidin-4-yl]-[(5-propan-2-yl-2-pyridinyl)sulfonyl]azanide?
The InChIKey is LJEMFZYMXONDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N9O6S.2Na/c1-16(2)18-8-9-22(29-15-18)43(38,39)34-26-23(42-21-7-5-4-6-20(21)40-3)27(41-13-12-37)31-24(30-26)17-10-11-28-19(14-17)25-32-35-36-33-25;;/h4-11,14-16,37H,12-13H2,1-3H3;;/q-2;2*+1.
What are the key properties of disodium;[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-4-pyridinyl]pyrimidin-4-yl]-[(5-propan-2-yl-2-pyridinyl)sulfonyl]azanide?
disodium;[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-4-pyridinyl]pyrimidin-4-yl]-[(5-propan-2-yl-2-pyridinyl)sulfonyl]azanide has a molecular weight of 649.60 g/mol, XLogP of -2.56, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-4-pyridinyl]pyrimidin-4-yl]-[(5-propan-2-yl-2-pyridinyl)sulfonyl]azanide is sourced from PubChem (CID 6918475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).