N-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(3-methylsulfonylphenyl)acetamide

C24H23N5O5S — CID 90683730

IUPACN-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(3-methylsulfonylphenyl)acetamide
SMILESC[C@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(S(C)(=O)=O)c3)c2)c2cncnc21
InChIInChI=1S/C24H23N5O5S/c1-15(13-30)29-12-21(20-11-26-14-27-24(20)29)23(32)17-8-18(10-25-9-17)28-22(31)7-16-4-3-5-19(6-16)35(2,33)34/h3-6,8-12,14-15,30H,7,13H2,1-2H3,(H,28,31)/t15-/m1/s1
InChIKeyCZBQNELBXVIZMA-OAHLLOKOSA-N
MW493.55 g/mol
LogP2.20
Rot. Bonds8

About N-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(3-methylsulfonylphenyl)acetamide

N-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(3-methylsulfonylphenyl)acetamide (PubChem CID 90683730) has the molecular formula C24H23N5O5S and a molecular weight of 493.55 g/mol. Its IUPAC name is N-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(3-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(3-methylsulfonylphenyl)acetamide
PubChem CID90683730
Molecular FormulaC24H23N5O5S
Molecular Weight493.55 g/mol
Exact Mass493.14
IUPAC NameN-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(3-methylsulfonylphenyl)acetamide
SMILESC[C@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(S(C)(=O)=O)c3)c2)c2cncnc21
InChIInChI=1S/C24H23N5O5S/c1-15(13-30)29-12-21(20-11-26-14-27-24(20)29)23(32)17-8-18(10-25-9-17)28-22(31)7-16-4-3-5-19(6-16)35(2,33)34/h3-6,8-12,14-15,30H,7,13H2,1-2H3,(H,28,31)/t15-/m1/s1
InChIKeyCZBQNELBXVIZMA-OAHLLOKOSA-N
XLogP2.20
TPSA144.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(3-methylsulfonylphenyl)acetamide?
The IUPAC name of N-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(3-methylsulfonylphenyl)acetamide (CID 90683730) is N-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(3-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(3-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(3-methylsulfonylphenyl)acetamide is C[C@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(S(C)(=O)=O)c3)c2)c2cncnc21.
What is the InChIKey of N-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(3-methylsulfonylphenyl)acetamide?
The InChIKey is CZBQNELBXVIZMA-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H23N5O5S/c1-15(13-30)29-12-21(20-11-26-14-27-24(20)29)23(32)17-8-18(10-25-9-17)28-22(31)7-16-4-3-5-19(6-16)35(2,33)34/h3-6,8-12,14-15,30H,7,13H2,1-2H3,(H,28,31)/t15-/m1/s1.
What are the key properties of N-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(3-methylsulfonylphenyl)acetamide?
N-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(3-methylsulfonylphenyl)acetamide has a molecular weight of 493.55 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(3-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 90683730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).