2-[3-(morpholin-4-ylmethyl)phenyl]-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide

C28H30N6O3 — CID 70817460

IUPAC2-[3-(morpholin-4-ylmethyl)phenyl]-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
SMILESCC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(CN4CCOCC4)c3)c2)c2cncnc21
InChIInChI=1S/C28H30N6O3/c1-19(2)34-17-25(24-15-30-18-31-28(24)34)27(36)22-12-23(14-29-13-22)32-26(35)11-20-4-3-5-21(10-20)16-33-6-8-37-9-7-33/h3-5,10,12-15,17-19H,6-9,11,16H2,1-2H3,(H,32,35)
InChIKeyYJWUPJUHTIPNME-UHFFFAOYSA-N
MW498.59 g/mol
LogP3.65
Rot. Bonds8

About 2-[3-(morpholin-4-ylmethyl)phenyl]-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide

2-[3-(morpholin-4-ylmethyl)phenyl]-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide (PubChem CID 70817460) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 2-[3-(morpholin-4-ylmethyl)phenyl]-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[3-(morpholin-4-ylmethyl)phenyl]-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
PubChem CID70817460
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name2-[3-(morpholin-4-ylmethyl)phenyl]-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
SMILESCC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(CN4CCOCC4)c3)c2)c2cncnc21
InChIInChI=1S/C28H30N6O3/c1-19(2)34-17-25(24-15-30-18-31-28(24)34)27(36)22-12-23(14-29-13-22)32-26(35)11-20-4-3-5-21(10-20)16-33-6-8-37-9-7-33/h3-5,10,12-15,17-19H,6-9,11,16H2,1-2H3,(H,32,35)
InChIKeyYJWUPJUHTIPNME-UHFFFAOYSA-N
XLogP3.65
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(morpholin-4-ylmethyl)phenyl]-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-[3-(morpholin-4-ylmethyl)phenyl]-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide (CID 70817460) is 2-[3-(morpholin-4-ylmethyl)phenyl]-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[3-(morpholin-4-ylmethyl)phenyl]-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-[3-(morpholin-4-ylmethyl)phenyl]-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide is CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(CN4CCOCC4)c3)c2)c2cncnc21.
What is the InChIKey of 2-[3-(morpholin-4-ylmethyl)phenyl]-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
The InChIKey is YJWUPJUHTIPNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-19(2)34-17-25(24-15-30-18-31-28(24)34)27(36)22-12-23(14-29-13-22)32-26(35)11-20-4-3-5-21(10-20)16-33-6-8-37-9-7-33/h3-5,10,12-15,17-19H,6-9,11,16H2,1-2H3,(H,32,35).
What are the key properties of 2-[3-(morpholin-4-ylmethyl)phenyl]-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
2-[3-(morpholin-4-ylmethyl)phenyl]-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide has a molecular weight of 498.59 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(morpholin-4-ylmethyl)phenyl]-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 70817460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).