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

C23H22N6O2 — CID 57404047

IUPACN-propan-2-yl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]benzamide
SMILESCC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ncnc4[nH]ccc34)cc2)c1
InChIInChI=1S/C23H22N6O2/c1-14(2)27-22(30)16-4-3-5-18(12-16)29-23(31)28-17-8-6-15(7-9-17)20-19-10-11-24-21(19)26-13-25-20/h3-14H,1-2H3,(H,27,30)(H,24,25,26)(H2,28,29,31)
InChIKeyAHEOXHOZNNFHHZ-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.41
Rot. Bonds5

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

N-propan-2-yl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]benzamide (PubChem CID 57404047) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is N-propan-2-yl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN-propan-2-yl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]benzamide
PubChem CID57404047
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC NameN-propan-2-yl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]benzamide
SMILESCC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ncnc4[nH]ccc34)cc2)c1
InChIInChI=1S/C23H22N6O2/c1-14(2)27-22(30)16-4-3-5-18(12-16)29-23(31)28-17-8-6-15(7-9-17)20-19-10-11-24-21(19)26-13-25-20/h3-14H,1-2H3,(H,27,30)(H,24,25,26)(H2,28,29,31)
InChIKeyAHEOXHOZNNFHHZ-UHFFFAOYSA-N
XLogP4.41
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]benzamide?
The IUPAC name of N-propan-2-yl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]benzamide (CID 57404047) is N-propan-2-yl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]benzamide.
What is the SMILES notation for N-propan-2-yl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]benzamide?
The canonical SMILES for N-propan-2-yl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]benzamide is CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ncnc4[nH]ccc34)cc2)c1.
What is the InChIKey of N-propan-2-yl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]benzamide?
The InChIKey is AHEOXHOZNNFHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-14(2)27-22(30)16-4-3-5-18(12-16)29-23(31)28-17-8-6-15(7-9-17)20-19-10-11-24-21(19)26-13-25-20/h3-14H,1-2H3,(H,27,30)(H,24,25,26)(H2,28,29,31).
What are the key properties of N-propan-2-yl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]benzamide?
N-propan-2-yl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]benzamide has a molecular weight of 414.47 g/mol, XLogP of 4.41, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 57404047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).