2-(4-cyanophenyl)-N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide

C25H22N6O4 — CID 70817452

IUPAC2-(4-cyanophenyl)-N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide
SMILESCC(CO)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(C#N)cc3)c2)c2cncnc21
InChIInChI=1S/C25H22N6O4/c1-25(13-32,14-33)31-12-21(20-11-28-15-29-24(20)31)23(35)18-7-19(10-27-9-18)30-22(34)6-16-2-4-17(8-26)5-3-16/h2-5,7,9-12,15,32-33H,6,13-14H2,1H3,(H,30,34)
InChIKeyFGQZIZILCCWMGN-UHFFFAOYSA-N
MW470.49 g/mol
LogP1.81
Rot. Bonds8

About 2-(4-cyanophenyl)-N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide

2-(4-cyanophenyl)-N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide (PubChem CID 70817452) has the molecular formula C25H22N6O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is 2-(4-cyanophenyl)-N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(4-cyanophenyl)-N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide
PubChem CID70817452
Molecular FormulaC25H22N6O4
Molecular Weight470.49 g/mol
Exact Mass470.17
IUPAC Name2-(4-cyanophenyl)-N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide
SMILESCC(CO)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(C#N)cc3)c2)c2cncnc21
InChIInChI=1S/C25H22N6O4/c1-25(13-32,14-33)31-12-21(20-11-28-15-29-24(20)31)23(35)18-7-19(10-27-9-18)30-22(34)6-16-2-4-17(8-26)5-3-16/h2-5,7,9-12,15,32-33H,6,13-14H2,1H3,(H,30,34)
InChIKeyFGQZIZILCCWMGN-UHFFFAOYSA-N
XLogP1.81
TPSA154.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 70847539
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CID 90683761
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CID 44543083
CID 44543083
CID 52940891
CID 52940891
CID 52942026
CID 52942026
CID 52942091
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CID 52943279
CID 52943279
CID 52945717
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CID 52947752
CID 52947752

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)-N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide?
The IUPAC name of 2-(4-cyanophenyl)-N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide (CID 70817452) is 2-(4-cyanophenyl)-N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-(4-cyanophenyl)-N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-(4-cyanophenyl)-N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide is CC(CO)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(C#N)cc3)c2)c2cncnc21.
What is the InChIKey of 2-(4-cyanophenyl)-N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide?
The InChIKey is FGQZIZILCCWMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O4/c1-25(13-32,14-33)31-12-21(20-11-28-15-29-24(20)31)23(35)18-7-19(10-27-9-18)30-22(34)6-16-2-4-17(8-26)5-3-16/h2-5,7,9-12,15,32-33H,6,13-14H2,1H3,(H,30,34).
What are the key properties of 2-(4-cyanophenyl)-N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide?
2-(4-cyanophenyl)-N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide has a molecular weight of 470.49 g/mol, XLogP of 1.81, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)-N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide is sourced from PubChem (CID 70817452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).