N-ethyl-N-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-3-yl]formamide

C23H24FN5O2S — CID 135333795

IUPACN-ethyl-N-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-3-yl]formamide
SMILESCCN(C=O)c1csc(-c2cc(NCCn3c(C)cc4c(OC)ccc(F)c43)ncn2)c1
InChIInChI=1S/C23H24FN5O2S/c1-4-28(14-30)16-10-21(32-12-16)19-11-22(27-13-26-19)25-7-8-29-15(2)9-17-20(31-3)6-5-18(24)23(17)29/h5-6,9-14H,4,7-8H2,1-3H3,(H,25,26,27)
InChIKeyJTCXVYOJYVAFPK-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.71
Rot. Bonds9

About N-ethyl-N-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-3-yl]formamide

N-ethyl-N-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-3-yl]formamide (PubChem CID 135333795) has the molecular formula C23H24FN5O2S and a molecular weight of 453.54 g/mol. Its IUPAC name is N-ethyl-N-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-3-yl]formamide.

Molecular Properties

Compound NameN-ethyl-N-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-3-yl]formamide
PubChem CID135333795
Molecular FormulaC23H24FN5O2S
Molecular Weight453.54 g/mol
Exact Mass453.16
IUPAC NameN-ethyl-N-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-3-yl]formamide
SMILESCCN(C=O)c1csc(-c2cc(NCCn3c(C)cc4c(OC)ccc(F)c43)ncn2)c1
InChIInChI=1S/C23H24FN5O2S/c1-4-28(14-30)16-10-21(32-12-16)19-11-22(27-13-26-19)25-7-8-29-15(2)9-17-20(31-3)6-5-18(24)23(17)29/h5-6,9-14H,4,7-8H2,1-3H3,(H,25,26,27)
InChIKeyJTCXVYOJYVAFPK-UHFFFAOYSA-N
XLogP4.71
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-3-yl]formamide?
The IUPAC name of N-ethyl-N-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-3-yl]formamide (CID 135333795) is N-ethyl-N-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-3-yl]formamide.
What is the SMILES notation for N-ethyl-N-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-3-yl]formamide?
The canonical SMILES for N-ethyl-N-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-3-yl]formamide is CCN(C=O)c1csc(-c2cc(NCCn3c(C)cc4c(OC)ccc(F)c43)ncn2)c1.
What is the InChIKey of N-ethyl-N-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-3-yl]formamide?
The InChIKey is JTCXVYOJYVAFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2S/c1-4-28(14-30)16-10-21(32-12-16)19-11-22(27-13-26-19)25-7-8-29-15(2)9-17-20(31-3)6-5-18(24)23(17)29/h5-6,9-14H,4,7-8H2,1-3H3,(H,25,26,27).
What are the key properties of N-ethyl-N-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-3-yl]formamide?
N-ethyl-N-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-3-yl]formamide has a molecular weight of 453.54 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-3-yl]formamide is sourced from PubChem (CID 135333795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).