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

C23H21ClN6O2 — CID 57395302

IUPAC3-[[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ncnc4[nH]cc(Cl)c34)cc2)c1
InChIInChI=1S/C23H21ClN6O2/c1-13(2)28-22(31)15-4-3-5-17(10-15)30-23(32)29-16-8-6-14(7-9-16)20-19-18(24)11-25-21(19)27-12-26-20/h3-13H,1-2H3,(H,28,31)(H,25,26,27)(H2,29,30,32)
InChIKeyWRCCQNZGVMRARX-UHFFFAOYSA-N
MW448.91 g/mol
LogP5.06
Rot. Bonds5

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

3-[[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide (PubChem CID 57395302) has the molecular formula C23H21ClN6O2 and a molecular weight of 448.91 g/mol. Its IUPAC name is 3-[[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide
PubChem CID57395302
Molecular FormulaC23H21ClN6O2
Molecular Weight448.91 g/mol
Exact Mass448.14
IUPAC Name3-[[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ncnc4[nH]cc(Cl)c34)cc2)c1
InChIInChI=1S/C23H21ClN6O2/c1-13(2)28-22(31)15-4-3-5-17(10-15)30-23(32)29-16-8-6-14(7-9-16)20-19-18(24)11-25-21(19)27-12-26-20/h3-13H,1-2H3,(H,28,31)(H,25,26,27)(H2,29,30,32)
InChIKeyWRCCQNZGVMRARX-UHFFFAOYSA-N
XLogP5.06
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide (CID 57395302) is 3-[[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ncnc4[nH]cc(Cl)c34)cc2)c1.
What is the InChIKey of 3-[[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide?
The InChIKey is WRCCQNZGVMRARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2/c1-13(2)28-22(31)15-4-3-5-17(10-15)30-23(32)29-16-8-6-14(7-9-16)20-19-18(24)11-25-21(19)27-12-26-20/h3-13H,1-2H3,(H,28,31)(H,25,26,27)(H2,29,30,32).
What are the key properties of 3-[[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide?
3-[[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide has a molecular weight of 448.91 g/mol, XLogP of 5.06, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 57395302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).