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

C18H26N6O4S — CID 89488663

IUPAC5-[[(3R,4R)-4-amino-1,1-dihydroxythian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide
SMILESCOc1cc(C)nc(Nc2cc(N[C@H]3CS(O)(O)CC[C@H]3N)cnc2C(N)=O)c1
InChIInChI=1S/C18H26N6O4S/c1-10-5-12(28-2)7-16(22-10)24-14-6-11(8-21-17(14)18(20)25)23-15-9-29(26,27)4-3-13(15)19/h5-8,13,15,23,26-27H,3-4,9,19H2,1-2H3,(H2,20,25)(H,22,24)/t13-,15+/m1/s1
InChIKeyUVWBZBIVICAWLG-HIFRSBDPSA-N
MW422.51 g/mol
LogP1.90
Rot. Bonds6

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

5-[[(3R,4R)-4-amino-1,1-dihydroxythian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide (PubChem CID 89488663) has the molecular formula C18H26N6O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 5-[[(3R,4R)-4-amino-1,1-dihydroxythian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[(3R,4R)-4-amino-1,1-dihydroxythian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide
PubChem CID89488663
Molecular FormulaC18H26N6O4S
Molecular Weight422.51 g/mol
Exact Mass422.17
IUPAC Name5-[[(3R,4R)-4-amino-1,1-dihydroxythian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide
SMILESCOc1cc(C)nc(Nc2cc(N[C@H]3CS(O)(O)CC[C@H]3N)cnc2C(N)=O)c1
InChIInChI=1S/C18H26N6O4S/c1-10-5-12(28-2)7-16(22-10)24-14-6-11(8-21-17(14)18(20)25)23-15-9-29(26,27)4-3-13(15)19/h5-8,13,15,23,26-27H,3-4,9,19H2,1-2H3,(H2,20,25)(H,22,24)/t13-,15+/m1/s1
InChIKeyUVWBZBIVICAWLG-HIFRSBDPSA-N
XLogP1.90
TPSA168.64 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.51
LogP ≤ 51.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3R,4R)-4-amino-1,1-dihydroxythian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide?
The IUPAC name of 5-[[(3R,4R)-4-amino-1,1-dihydroxythian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide (CID 89488663) is 5-[[(3R,4R)-4-amino-1,1-dihydroxythian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide.
What is the SMILES notation for 5-[[(3R,4R)-4-amino-1,1-dihydroxythian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide?
The canonical SMILES for 5-[[(3R,4R)-4-amino-1,1-dihydroxythian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide is COc1cc(C)nc(Nc2cc(N[C@H]3CS(O)(O)CC[C@H]3N)cnc2C(N)=O)c1.
What is the InChIKey of 5-[[(3R,4R)-4-amino-1,1-dihydroxythian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide?
The InChIKey is UVWBZBIVICAWLG-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H26N6O4S/c1-10-5-12(28-2)7-16(22-10)24-14-6-11(8-21-17(14)18(20)25)23-15-9-29(26,27)4-3-13(15)19/h5-8,13,15,23,26-27H,3-4,9,19H2,1-2H3,(H2,20,25)(H,22,24)/t13-,15+/m1/s1.
What are the key properties of 5-[[(3R,4R)-4-amino-1,1-dihydroxythian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide?
5-[[(3R,4R)-4-amino-1,1-dihydroxythian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 1.90, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R,4R)-4-amino-1,1-dihydroxythian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide is sourced from PubChem (CID 89488663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).