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

C24H24N6O2 — CID 68518614

IUPAC3-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide
SMILESCc1cc2c(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)ncnc2[nH]1
InChIInChI=1S/C24H24N6O2/c1-14(2)27-23(31)17-5-4-6-19(12-17)30-24(32)29-18-9-7-16(8-10-18)21-20-11-15(3)28-22(20)26-13-25-21/h4-14H,1-3H3,(H,27,31)(H,25,26,28)(H2,29,30,32)
InChIKeyBGMKXJZEZDOVJP-UHFFFAOYSA-N
MW428.50 g/mol
LogP4.72
Rot. Bonds5

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

3-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide (PubChem CID 68518614) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 3-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide
PubChem CID68518614
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name3-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide
SMILESCc1cc2c(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)ncnc2[nH]1
InChIInChI=1S/C24H24N6O2/c1-14(2)27-23(31)17-5-4-6-19(12-17)30-24(32)29-18-9-7-16(8-10-18)21-20-11-15(3)28-22(20)26-13-25-21/h4-14H,1-3H3,(H,27,31)(H,25,26,28)(H2,29,30,32)
InChIKeyBGMKXJZEZDOVJP-UHFFFAOYSA-N
XLogP4.72
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide (CID 68518614) is 3-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide is Cc1cc2c(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)ncnc2[nH]1.
What is the InChIKey of 3-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide?
The InChIKey is BGMKXJZEZDOVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-14(2)27-23(31)17-5-4-6-19(12-17)30-24(32)29-18-9-7-16(8-10-18)21-20-11-15(3)28-22(20)26-13-25-21/h4-14H,1-3H3,(H,27,31)(H,25,26,28)(H2,29,30,32).
What are the key properties of 3-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide?
3-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide has a molecular weight of 428.50 g/mol, XLogP of 4.72, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 68518614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).