(2R)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylpropanamide

C22H25ClN6O2 — CID 137348550

IUPAC(2R)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylpropanamide
SMILESCOCCn1c(C[C@H](C#N)C(=O)NC(C)C)c(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIInChI=1S/C22H25ClN6O2/c1-13(2)28-22(30)15(11-24)10-17-18(14-4-6-16(23)7-5-14)19-20(25)26-12-27-21(19)29(17)8-9-31-3/h4-7,12-13,15H,8-10H2,1-3H3,(H,28,30)(H2,25,26,27)/t15-/m1/s1
InChIKeyGWOKLTYKEJQNOY-OAHLLOKOSA-N
MW440.94 g/mol
LogP3.19
Rot. Bonds8

About (2R)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylpropanamide

(2R)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylpropanamide (PubChem CID 137348550) has the molecular formula C22H25ClN6O2 and a molecular weight of 440.94 g/mol. Its IUPAC name is (2R)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylpropanamide
PubChem CID137348550
Molecular FormulaC22H25ClN6O2
Molecular Weight440.94 g/mol
Exact Mass440.17
IUPAC Name(2R)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylpropanamide
SMILESCOCCn1c(C[C@H](C#N)C(=O)NC(C)C)c(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIInChI=1S/C22H25ClN6O2/c1-13(2)28-22(30)15(11-24)10-17-18(14-4-6-16(23)7-5-14)19-20(25)26-12-27-21(19)29(17)8-9-31-3/h4-7,12-13,15H,8-10H2,1-3H3,(H,28,30)(H2,25,26,27)/t15-/m1/s1
InChIKeyGWOKLTYKEJQNOY-OAHLLOKOSA-N
XLogP3.19
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.94
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylpropanamide (CID 137348550) is (2R)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylpropanamide is COCCn1c(C[C@H](C#N)C(=O)NC(C)C)c(-c2ccc(Cl)cc2)c2c(N)ncnc21.
What is the InChIKey of (2R)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylpropanamide?
The InChIKey is GWOKLTYKEJQNOY-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25ClN6O2/c1-13(2)28-22(30)15(11-24)10-17-18(14-4-6-16(23)7-5-14)19-20(25)26-12-27-21(19)29(17)8-9-31-3/h4-7,12-13,15H,8-10H2,1-3H3,(H,28,30)(H2,25,26,27)/t15-/m1/s1.
What are the key properties of (2R)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylpropanamide?
(2R)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylpropanamide has a molecular weight of 440.94 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylpropanamide is sourced from PubChem (CID 137348550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).