2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-ethylacetamide

C20H20ClN5O3S — CID 25216863

IUPAC2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-ethylacetamide
SMILESCCNC(=O)CSc1nc(-c2cc(OCC)c(OC)cc2Cl)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C20H20ClN5O3S/c1-4-23-16(27)10-30-20-25-18(17-11(8-22)9-24-19(17)26-20)12-6-15(29-5-2)14(28-3)7-13(12)21/h6-7,9H,4-5,10H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyMJMSMUGTPWBERN-UHFFFAOYSA-N
MW445.93 g/mol
LogP3.79
Rot. Bonds8

About 2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-ethylacetamide

2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-ethylacetamide (PubChem CID 25216863) has the molecular formula C20H20ClN5O3S and a molecular weight of 445.93 g/mol. Its IUPAC name is 2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-ethylacetamide
PubChem CID25216863
Molecular FormulaC20H20ClN5O3S
Molecular Weight445.93 g/mol
Exact Mass445.10
IUPAC Name2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-ethylacetamide
SMILESCCNC(=O)CSc1nc(-c2cc(OCC)c(OC)cc2Cl)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C20H20ClN5O3S/c1-4-23-16(27)10-30-20-25-18(17-11(8-22)9-24-19(17)26-20)12-6-15(29-5-2)14(28-3)7-13(12)21/h6-7,9H,4-5,10H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyMJMSMUGTPWBERN-UHFFFAOYSA-N
XLogP3.79
TPSA112.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-ethylacetamide?
The IUPAC name of 2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-ethylacetamide (CID 25216863) is 2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-ethylacetamide.
What is the SMILES notation for 2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-ethylacetamide?
The canonical SMILES for 2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-ethylacetamide is CCNC(=O)CSc1nc(-c2cc(OCC)c(OC)cc2Cl)c2c(C#N)c[nH]c2n1.
What is the InChIKey of 2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-ethylacetamide?
The InChIKey is MJMSMUGTPWBERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3S/c1-4-23-16(27)10-30-20-25-18(17-11(8-22)9-24-19(17)26-20)12-6-15(29-5-2)14(28-3)7-13(12)21/h6-7,9H,4-5,10H2,1-3H3,(H,23,27)(H,24,25,26).
What are the key properties of 2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-ethylacetamide?
2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-ethylacetamide has a molecular weight of 445.93 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-ethylacetamide is sourced from PubChem (CID 25216863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).