3-(1-hydroxypropan-2-yloxy)-2-[5-methanimidoyl-6-[(4-methylthiophen-3-yl)amino]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)propanamide

C22H26N6O4S — CID 163754979

IUPAC3-(1-hydroxypropan-2-yloxy)-2-[5-methanimidoyl-6-[(4-methylthiophen-3-yl)amino]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)propanamide
SMILES[H]/N=C/c1c(Nc2cscc2C)ncnc1OC(COC(C)CO)C(=O)Nc1ccc(C)cn1
InChIInChI=1S/C22H26N6O4S/c1-13-4-5-19(24-7-13)28-21(30)18(9-31-15(3)8-29)32-22-16(6-23)20(25-12-26-22)27-17-11-33-10-14(17)2/h4-7,10-12,15,18,23,29H,8-9H2,1-3H3,(H,24,28,30)(H,25,26,27)/b23-6+
InChIKeyLTGUNNUZZUHCGL-TXNBCWFRSA-N
MW470.56 g/mol
LogP3.07
Rot. Bonds11

About 3-(1-hydroxypropan-2-yloxy)-2-[5-methanimidoyl-6-[(4-methylthiophen-3-yl)amino]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)propanamide

3-(1-hydroxypropan-2-yloxy)-2-[5-methanimidoyl-6-[(4-methylthiophen-3-yl)amino]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)propanamide (PubChem CID 163754979) has the molecular formula C22H26N6O4S and a molecular weight of 470.56 g/mol. Its IUPAC name is 3-(1-hydroxypropan-2-yloxy)-2-[5-methanimidoyl-6-[(4-methylthiophen-3-yl)amino]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-(1-hydroxypropan-2-yloxy)-2-[5-methanimidoyl-6-[(4-methylthiophen-3-yl)amino]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)propanamide
PubChem CID163754979
Molecular FormulaC22H26N6O4S
Molecular Weight470.56 g/mol
Exact Mass470.17
IUPAC Name3-(1-hydroxypropan-2-yloxy)-2-[5-methanimidoyl-6-[(4-methylthiophen-3-yl)amino]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)propanamide
SMILES[H]/N=C/c1c(Nc2cscc2C)ncnc1OC(COC(C)CO)C(=O)Nc1ccc(C)cn1
InChIInChI=1S/C22H26N6O4S/c1-13-4-5-19(24-7-13)28-21(30)18(9-31-15(3)8-29)32-22-16(6-23)20(25-12-26-22)27-17-11-33-10-14(17)2/h4-7,10-12,15,18,23,29H,8-9H2,1-3H3,(H,24,28,30)(H,25,26,27)/b23-6+
InChIKeyLTGUNNUZZUHCGL-TXNBCWFRSA-N
XLogP3.07
TPSA142.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxypropan-2-yloxy)-2-[5-methanimidoyl-6-[(4-methylthiophen-3-yl)amino]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)propanamide?
The IUPAC name of 3-(1-hydroxypropan-2-yloxy)-2-[5-methanimidoyl-6-[(4-methylthiophen-3-yl)amino]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)propanamide (CID 163754979) is 3-(1-hydroxypropan-2-yloxy)-2-[5-methanimidoyl-6-[(4-methylthiophen-3-yl)amino]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-(1-hydroxypropan-2-yloxy)-2-[5-methanimidoyl-6-[(4-methylthiophen-3-yl)amino]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)propanamide?
The canonical SMILES for 3-(1-hydroxypropan-2-yloxy)-2-[5-methanimidoyl-6-[(4-methylthiophen-3-yl)amino]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)propanamide is [H]/N=C/c1c(Nc2cscc2C)ncnc1OC(COC(C)CO)C(=O)Nc1ccc(C)cn1.
What is the InChIKey of 3-(1-hydroxypropan-2-yloxy)-2-[5-methanimidoyl-6-[(4-methylthiophen-3-yl)amino]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)propanamide?
The InChIKey is LTGUNNUZZUHCGL-TXNBCWFRSA-N. The full InChI is InChI=1S/C22H26N6O4S/c1-13-4-5-19(24-7-13)28-21(30)18(9-31-15(3)8-29)32-22-16(6-23)20(25-12-26-22)27-17-11-33-10-14(17)2/h4-7,10-12,15,18,23,29H,8-9H2,1-3H3,(H,24,28,30)(H,25,26,27)/b23-6+.
What are the key properties of 3-(1-hydroxypropan-2-yloxy)-2-[5-methanimidoyl-6-[(4-methylthiophen-3-yl)amino]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)propanamide?
3-(1-hydroxypropan-2-yloxy)-2-[5-methanimidoyl-6-[(4-methylthiophen-3-yl)amino]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)propanamide has a molecular weight of 470.56 g/mol, XLogP of 3.07, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxypropan-2-yloxy)-2-[5-methanimidoyl-6-[(4-methylthiophen-3-yl)amino]pyrimidin-4-yl]oxy-N-(5-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 163754979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).