7-fluoro-4-methoxy-1-[2-[[6-[5-(3-methoxyoxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile

C24H22FN5O3S — CID 156760012

IUPAC7-fluoro-4-methoxy-1-[2-[[6-[5-(3-methoxyoxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile
SMILESCOc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2ccc(C3(OC)COC3)s2)ncn1
InChIInChI=1S/C24H22FN5O3S/c1-31-19-4-3-17(25)23-16(19)9-15(11-26)30(23)8-7-27-22-10-18(28-14-29-22)20-5-6-21(34-20)24(32-2)12-33-13-24/h3-6,9-10,14H,7-8,12-13H2,1-2H3,(H,27,28,29)
InChIKeyPNVYZKPFPGQDCR-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.16
Rot. Bonds8

About 7-fluoro-4-methoxy-1-[2-[[6-[5-(3-methoxyoxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile

7-fluoro-4-methoxy-1-[2-[[6-[5-(3-methoxyoxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile (PubChem CID 156760012) has the molecular formula C24H22FN5O3S and a molecular weight of 479.54 g/mol. Its IUPAC name is 7-fluoro-4-methoxy-1-[2-[[6-[5-(3-methoxyoxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile.

Molecular Properties

Compound Name7-fluoro-4-methoxy-1-[2-[[6-[5-(3-methoxyoxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile
PubChem CID156760012
Molecular FormulaC24H22FN5O3S
Molecular Weight479.54 g/mol
Exact Mass479.14
IUPAC Name7-fluoro-4-methoxy-1-[2-[[6-[5-(3-methoxyoxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile
SMILESCOc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2ccc(C3(OC)COC3)s2)ncn1
InChIInChI=1S/C24H22FN5O3S/c1-31-19-4-3-17(25)23-16(19)9-15(11-26)30(23)8-7-27-22-10-18(28-14-29-22)20-5-6-21(34-20)24(32-2)12-33-13-24/h3-6,9-10,14H,7-8,12-13H2,1-2H3,(H,27,28,29)
InChIKeyPNVYZKPFPGQDCR-UHFFFAOYSA-N
XLogP4.16
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-methoxy-1-[2-[[6-[5-(3-methoxyoxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile?
The IUPAC name of 7-fluoro-4-methoxy-1-[2-[[6-[5-(3-methoxyoxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile (CID 156760012) is 7-fluoro-4-methoxy-1-[2-[[6-[5-(3-methoxyoxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile.
What is the SMILES notation for 7-fluoro-4-methoxy-1-[2-[[6-[5-(3-methoxyoxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile?
The canonical SMILES for 7-fluoro-4-methoxy-1-[2-[[6-[5-(3-methoxyoxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile is COc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2ccc(C3(OC)COC3)s2)ncn1.
What is the InChIKey of 7-fluoro-4-methoxy-1-[2-[[6-[5-(3-methoxyoxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile?
The InChIKey is PNVYZKPFPGQDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3S/c1-31-19-4-3-17(25)23-16(19)9-15(11-26)30(23)8-7-27-22-10-18(28-14-29-22)20-5-6-21(34-20)24(32-2)12-33-13-24/h3-6,9-10,14H,7-8,12-13H2,1-2H3,(H,27,28,29).
What are the key properties of 7-fluoro-4-methoxy-1-[2-[[6-[5-(3-methoxyoxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile?
7-fluoro-4-methoxy-1-[2-[[6-[5-(3-methoxyoxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile has a molecular weight of 479.54 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-methoxy-1-[2-[[6-[5-(3-methoxyoxetan-3-yl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile is sourced from PubChem (CID 156760012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).