3-[[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide

C25H26N6O2 — CID 71295837

IUPAC3-[[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide
SMILESCc1[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)c2c1C
InChIInChI=1S/C25H26N6O2/c1-14(2)28-24(32)18-6-5-7-20(12-18)31-25(33)30-19-10-8-17(9-11-19)22-21-15(3)16(4)29-23(21)27-13-26-22/h5-14H,1-4H3,(H,28,32)(H,26,27,29)(H2,30,31,33)
InChIKeyJYIXNUGPDHTKQF-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.02
Rot. Bonds5

About 3-[[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide

3-[[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide (PubChem CID 71295837) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide
PubChem CID71295837
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name3-[[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide
SMILESCc1[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)c2c1C
InChIInChI=1S/C25H26N6O2/c1-14(2)28-24(32)18-6-5-7-20(12-18)31-25(33)30-19-10-8-17(9-11-19)22-21-15(3)16(4)29-23(21)27-13-26-22/h5-14H,1-4H3,(H,28,32)(H,26,27,29)(H2,30,31,33)
InChIKeyJYIXNUGPDHTKQF-UHFFFAOYSA-N
XLogP5.02
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

CID 11507964
CID 11507964
CID 11618268
CID 11618268
CID 5311041
CID 5311041
CID 134451950
CID 134451950
CID 25218593
CID 25218593
CID 44543082
CID 44543082
CID 10427243
CID 10427243
CID 11557879
CID 11557879
CID 45381385
CID 45381385
CID 56965952
CID 56965952
CID 72201774
CID 72201774
CID 74221357
CID 74221357

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide (CID 71295837) is 3-[[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide is Cc1[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)c2c1C.
What is the InChIKey of 3-[[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide?
The InChIKey is JYIXNUGPDHTKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-14(2)28-24(32)18-6-5-7-20(12-18)31-25(33)30-19-10-8-17(9-11-19)22-21-15(3)16(4)29-23(21)27-13-26-22/h5-14H,1-4H3,(H,28,32)(H,26,27,29)(H2,30,31,33).
What are the key properties of 3-[[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide?
3-[[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide has a molecular weight of 442.52 g/mol, XLogP of 5.02, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 71295837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).