4,6-diamino-5-(1,1-dihydroxythian-3-yl)-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide

C18H26N6O4S — CID 89488487

IUPAC4,6-diamino-5-(1,1-dihydroxythian-3-yl)-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide
SMILESCOc1cc(C)nc(Nc2c(C(N)=O)nc(N)c(C3CCCS(O)(O)C3)c2N)c1
InChIInChI=1S/C18H26N6O4S/c1-9-6-11(28-2)7-12(22-9)23-15-14(19)13(17(20)24-16(15)18(21)25)10-4-3-5-29(26,27)8-10/h6-7,10,26-27H,3-5,8H2,1-2H3,(H2,21,25)(H,22,23)(H4,19,20,24)
InChIKeyCMBCCECSZXZNSO-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.43
Rot. Bonds5

About 4,6-diamino-5-(1,1-dihydroxythian-3-yl)-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide

4,6-diamino-5-(1,1-dihydroxythian-3-yl)-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide (PubChem CID 89488487) has the molecular formula C18H26N6O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4,6-diamino-5-(1,1-dihydroxythian-3-yl)-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name4,6-diamino-5-(1,1-dihydroxythian-3-yl)-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide
PubChem CID89488487
Molecular FormulaC18H26N6O4S
Molecular Weight422.51 g/mol
Exact Mass422.17
IUPAC Name4,6-diamino-5-(1,1-dihydroxythian-3-yl)-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide
SMILESCOc1cc(C)nc(Nc2c(C(N)=O)nc(N)c(C3CCCS(O)(O)C3)c2N)c1
InChIInChI=1S/C18H26N6O4S/c1-9-6-11(28-2)7-12(22-9)23-15-14(19)13(17(20)24-16(15)18(21)25)10-4-3-5-29(26,27)8-10/h6-7,10,26-27H,3-5,8H2,1-2H3,(H2,21,25)(H,22,23)(H4,19,20,24)
InChIKeyCMBCCECSZXZNSO-UHFFFAOYSA-N
XLogP2.43
TPSA182.63 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.51
LogP ≤ 52.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4,6-diamino-5-(1,1-dihydroxythian-3-yl)-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide?
The IUPAC name of 4,6-diamino-5-(1,1-dihydroxythian-3-yl)-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide (CID 89488487) is 4,6-diamino-5-(1,1-dihydroxythian-3-yl)-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide.
What is the SMILES notation for 4,6-diamino-5-(1,1-dihydroxythian-3-yl)-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide?
The canonical SMILES for 4,6-diamino-5-(1,1-dihydroxythian-3-yl)-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide is COc1cc(C)nc(Nc2c(C(N)=O)nc(N)c(C3CCCS(O)(O)C3)c2N)c1.
What is the InChIKey of 4,6-diamino-5-(1,1-dihydroxythian-3-yl)-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide?
The InChIKey is CMBCCECSZXZNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O4S/c1-9-6-11(28-2)7-12(22-9)23-15-14(19)13(17(20)24-16(15)18(21)25)10-4-3-5-29(26,27)8-10/h6-7,10,26-27H,3-5,8H2,1-2H3,(H2,21,25)(H,22,23)(H4,19,20,24).
What are the key properties of 4,6-diamino-5-(1,1-dihydroxythian-3-yl)-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide?
4,6-diamino-5-(1,1-dihydroxythian-3-yl)-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 2.43, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diamino-5-(1,1-dihydroxythian-3-yl)-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide is sourced from PubChem (CID 89488487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).