2-(4-chlorophenyl)-N-[5-[7-(3-methyloxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide

C24H20ClN5O3 — CID 70817719

IUPAC2-(4-chlorophenyl)-N-[5-[7-(3-methyloxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide
SMILESCC1(n2cc(C(=O)c3cncc(NC(=O)Cc4ccc(Cl)cc4)c3)c3cncnc32)COC1
InChIInChI=1S/C24H20ClN5O3/c1-24(12-33-13-24)30-11-20(19-10-27-14-28-23(19)30)22(32)16-7-18(9-26-8-16)29-21(31)6-15-2-4-17(25)5-3-15/h2-5,7-11,14H,6,12-13H2,1H3,(H,29,31)
InChIKeyLJVKAJCYGXAHAQ-UHFFFAOYSA-N
MW461.91 g/mol
LogP3.64
Rot. Bonds6

About 2-(4-chlorophenyl)-N-[5-[7-(3-methyloxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide

2-(4-chlorophenyl)-N-[5-[7-(3-methyloxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide (PubChem CID 70817719) has the molecular formula C24H20ClN5O3 and a molecular weight of 461.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[5-[7-(3-methyloxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[5-[7-(3-methyloxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide
PubChem CID70817719
Molecular FormulaC24H20ClN5O3
Molecular Weight461.91 g/mol
Exact Mass461.13
IUPAC Name2-(4-chlorophenyl)-N-[5-[7-(3-methyloxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide
SMILESCC1(n2cc(C(=O)c3cncc(NC(=O)Cc4ccc(Cl)cc4)c3)c3cncnc32)COC1
InChIInChI=1S/C24H20ClN5O3/c1-24(12-33-13-24)30-11-20(19-10-27-14-28-23(19)30)22(32)16-7-18(9-26-8-16)29-21(31)6-15-2-4-17(25)5-3-15/h2-5,7-11,14H,6,12-13H2,1H3,(H,29,31)
InChIKeyLJVKAJCYGXAHAQ-UHFFFAOYSA-N
XLogP3.64
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[5-[7-(3-methyloxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[5-[7-(3-methyloxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide (CID 70817719) is 2-(4-chlorophenyl)-N-[5-[7-(3-methyloxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[5-[7-(3-methyloxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[5-[7-(3-methyloxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide is CC1(n2cc(C(=O)c3cncc(NC(=O)Cc4ccc(Cl)cc4)c3)c3cncnc32)COC1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[5-[7-(3-methyloxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide?
The InChIKey is LJVKAJCYGXAHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O3/c1-24(12-33-13-24)30-11-20(19-10-27-14-28-23(19)30)22(32)16-7-18(9-26-8-16)29-21(31)6-15-2-4-17(25)5-3-15/h2-5,7-11,14H,6,12-13H2,1H3,(H,29,31).
What are the key properties of 2-(4-chlorophenyl)-N-[5-[7-(3-methyloxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide?
2-(4-chlorophenyl)-N-[5-[7-(3-methyloxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide has a molecular weight of 461.91 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[5-[7-(3-methyloxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide is sourced from PubChem (CID 70817719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).