4-(2,4-dichloro-5-methoxyphenyl)-2-[2-(diethylamino)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C20H21Cl2N5O2 — CID 24875750

IUPAC4-(2,4-dichloro-5-methoxyphenyl)-2-[2-(diethylamino)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCCN(CC)CCOc1nc(-c2cc(OC)c(Cl)cc2Cl)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C20H21Cl2N5O2/c1-4-27(5-2)6-7-29-20-25-18(17-12(10-23)11-24-19(17)26-20)13-8-16(28-3)15(22)9-14(13)21/h8-9,11H,4-7H2,1-3H3,(H,24,25,26)
InChIKeyCPCBFJRWJFEXLH-UHFFFAOYSA-N
MW434.33 g/mol
LogP4.53
Rot. Bonds8

About 4-(2,4-dichloro-5-methoxyphenyl)-2-[2-(diethylamino)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-(2,4-dichloro-5-methoxyphenyl)-2-[2-(diethylamino)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 24875750) has the molecular formula C20H21Cl2N5O2 and a molecular weight of 434.33 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyphenyl)-2-[2-(diethylamino)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloro-5-methoxyphenyl)-2-[2-(diethylamino)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID24875750
Molecular FormulaC20H21Cl2N5O2
Molecular Weight434.33 g/mol
Exact Mass433.11
IUPAC Name4-(2,4-dichloro-5-methoxyphenyl)-2-[2-(diethylamino)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCCN(CC)CCOc1nc(-c2cc(OC)c(Cl)cc2Cl)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C20H21Cl2N5O2/c1-4-27(5-2)6-7-29-20-25-18(17-12(10-23)11-24-19(17)26-20)13-8-16(28-3)15(22)9-14(13)21/h8-9,11H,4-7H2,1-3H3,(H,24,25,26)
InChIKeyCPCBFJRWJFEXLH-UHFFFAOYSA-N
XLogP4.53
TPSA87.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyphenyl)-2-[2-(diethylamino)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(2,4-dichloro-5-methoxyphenyl)-2-[2-(diethylamino)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 24875750) is 4-(2,4-dichloro-5-methoxyphenyl)-2-[2-(diethylamino)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyphenyl)-2-[2-(diethylamino)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyphenyl)-2-[2-(diethylamino)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CCN(CC)CCOc1nc(-c2cc(OC)c(Cl)cc2Cl)c2c(C#N)c[nH]c2n1.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyphenyl)-2-[2-(diethylamino)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is CPCBFJRWJFEXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5O2/c1-4-27(5-2)6-7-29-20-25-18(17-12(10-23)11-24-19(17)26-20)13-8-16(28-3)15(22)9-14(13)21/h8-9,11H,4-7H2,1-3H3,(H,24,25,26).
What are the key properties of 4-(2,4-dichloro-5-methoxyphenyl)-2-[2-(diethylamino)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(2,4-dichloro-5-methoxyphenyl)-2-[2-(diethylamino)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 434.33 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-5-methoxyphenyl)-2-[2-(diethylamino)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 24875750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).