3-[3-ethoxy-5-[6-[2-[7-(fluoromethoxy)-2-methylindol-1-yl]ethylamino]pyrimidin-4-yl]thiophen-2-yl]-N-(oxan-2-yloxy)-3-oxopropanamide

C30H34FN5O6S — CID 135334017

IUPAC3-[3-ethoxy-5-[6-[2-[7-(fluoromethoxy)-2-methylindol-1-yl]ethylamino]pyrimidin-4-yl]thiophen-2-yl]-N-(oxan-2-yloxy)-3-oxopropanamide
SMILESCCOc1cc(-c2cc(NCCn3c(C)cc4cccc(OCF)c43)ncn2)sc1C(=O)CC(=O)NOC1CCCCO1
InChIInChI=1S/C30H34FN5O6S/c1-3-39-24-16-25(43-30(24)22(37)15-27(38)35-42-28-9-4-5-12-40-28)21-14-26(34-18-33-21)32-10-11-36-19(2)13-20-7-6-8-23(29(20)36)41-17-31/h6-8,13-14,16,18,28H,3-5,9-12,15,17H2,1-2H3,(H,35,38)(H,32,33,34)
InChIKeyJTZCEFHIDNJEQM-UHFFFAOYSA-N
MW611.70 g/mol
LogP5.43
Rot. Bonds14

About 3-[3-ethoxy-5-[6-[2-[7-(fluoromethoxy)-2-methylindol-1-yl]ethylamino]pyrimidin-4-yl]thiophen-2-yl]-N-(oxan-2-yloxy)-3-oxopropanamide

3-[3-ethoxy-5-[6-[2-[7-(fluoromethoxy)-2-methylindol-1-yl]ethylamino]pyrimidin-4-yl]thiophen-2-yl]-N-(oxan-2-yloxy)-3-oxopropanamide (PubChem CID 135334017) has the molecular formula C30H34FN5O6S and a molecular weight of 611.70 g/mol. Its IUPAC name is 3-[3-ethoxy-5-[6-[2-[7-(fluoromethoxy)-2-methylindol-1-yl]ethylamino]pyrimidin-4-yl]thiophen-2-yl]-N-(oxan-2-yloxy)-3-oxopropanamide.

Molecular Properties

Compound Name3-[3-ethoxy-5-[6-[2-[7-(fluoromethoxy)-2-methylindol-1-yl]ethylamino]pyrimidin-4-yl]thiophen-2-yl]-N-(oxan-2-yloxy)-3-oxopropanamide
PubChem CID135334017
Molecular FormulaC30H34FN5O6S
Molecular Weight611.70 g/mol
Exact Mass611.22
IUPAC Name3-[3-ethoxy-5-[6-[2-[7-(fluoromethoxy)-2-methylindol-1-yl]ethylamino]pyrimidin-4-yl]thiophen-2-yl]-N-(oxan-2-yloxy)-3-oxopropanamide
SMILESCCOc1cc(-c2cc(NCCn3c(C)cc4cccc(OCF)c43)ncn2)sc1C(=O)CC(=O)NOC1CCCCO1
InChIInChI=1S/C30H34FN5O6S/c1-3-39-24-16-25(43-30(24)22(37)15-27(38)35-42-28-9-4-5-12-40-28)21-14-26(34-18-33-21)32-10-11-36-19(2)13-20-7-6-8-23(29(20)36)41-17-31/h6-8,13-14,16,18,28H,3-5,9-12,15,17H2,1-2H3,(H,35,38)(H,32,33,34)
InChIKeyJTZCEFHIDNJEQM-UHFFFAOYSA-N
XLogP5.43
TPSA125.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500611.70
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxy-5-[6-[2-[7-(fluoromethoxy)-2-methylindol-1-yl]ethylamino]pyrimidin-4-yl]thiophen-2-yl]-N-(oxan-2-yloxy)-3-oxopropanamide?
The IUPAC name of 3-[3-ethoxy-5-[6-[2-[7-(fluoromethoxy)-2-methylindol-1-yl]ethylamino]pyrimidin-4-yl]thiophen-2-yl]-N-(oxan-2-yloxy)-3-oxopropanamide (CID 135334017) is 3-[3-ethoxy-5-[6-[2-[7-(fluoromethoxy)-2-methylindol-1-yl]ethylamino]pyrimidin-4-yl]thiophen-2-yl]-N-(oxan-2-yloxy)-3-oxopropanamide.
What is the SMILES notation for 3-[3-ethoxy-5-[6-[2-[7-(fluoromethoxy)-2-methylindol-1-yl]ethylamino]pyrimidin-4-yl]thiophen-2-yl]-N-(oxan-2-yloxy)-3-oxopropanamide?
The canonical SMILES for 3-[3-ethoxy-5-[6-[2-[7-(fluoromethoxy)-2-methylindol-1-yl]ethylamino]pyrimidin-4-yl]thiophen-2-yl]-N-(oxan-2-yloxy)-3-oxopropanamide is CCOc1cc(-c2cc(NCCn3c(C)cc4cccc(OCF)c43)ncn2)sc1C(=O)CC(=O)NOC1CCCCO1.
What is the InChIKey of 3-[3-ethoxy-5-[6-[2-[7-(fluoromethoxy)-2-methylindol-1-yl]ethylamino]pyrimidin-4-yl]thiophen-2-yl]-N-(oxan-2-yloxy)-3-oxopropanamide?
The InChIKey is JTZCEFHIDNJEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O6S/c1-3-39-24-16-25(43-30(24)22(37)15-27(38)35-42-28-9-4-5-12-40-28)21-14-26(34-18-33-21)32-10-11-36-19(2)13-20-7-6-8-23(29(20)36)41-17-31/h6-8,13-14,16,18,28H,3-5,9-12,15,17H2,1-2H3,(H,35,38)(H,32,33,34).
What are the key properties of 3-[3-ethoxy-5-[6-[2-[7-(fluoromethoxy)-2-methylindol-1-yl]ethylamino]pyrimidin-4-yl]thiophen-2-yl]-N-(oxan-2-yloxy)-3-oxopropanamide?
3-[3-ethoxy-5-[6-[2-[7-(fluoromethoxy)-2-methylindol-1-yl]ethylamino]pyrimidin-4-yl]thiophen-2-yl]-N-(oxan-2-yloxy)-3-oxopropanamide has a molecular weight of 611.70 g/mol, XLogP of 5.43, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxy-5-[6-[2-[7-(fluoromethoxy)-2-methylindol-1-yl]ethylamino]pyrimidin-4-yl]thiophen-2-yl]-N-(oxan-2-yloxy)-3-oxopropanamide is sourced from PubChem (CID 135334017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).