5-tert-butyl-N-[[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-2-carboxamide

C23H22ClN5O — CID 118139094

IUPAC5-tert-butyl-N-[[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-2-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)NCc2ccc(-c3ncnc4[nH]ccc34)cc2Cl)nc1
InChIInChI=1S/C23H22ClN5O/c1-23(2,3)16-6-7-19(26-12-16)22(30)27-11-15-5-4-14(10-18(15)24)20-17-8-9-25-21(17)29-13-28-20/h4-10,12-13H,11H2,1-3H3,(H,27,30)(H,25,28,29)
InChIKeyGTBXPUKKLVYKKK-UHFFFAOYSA-N
MW419.92 g/mol
LogP4.90
Rot. Bonds4

About 5-tert-butyl-N-[[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-2-carboxamide

5-tert-butyl-N-[[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-2-carboxamide (PubChem CID 118139094) has the molecular formula C23H22ClN5O and a molecular weight of 419.92 g/mol. Its IUPAC name is 5-tert-butyl-N-[[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-2-carboxamide
PubChem CID118139094
Molecular FormulaC23H22ClN5O
Molecular Weight419.92 g/mol
Exact Mass419.15
IUPAC Name5-tert-butyl-N-[[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-2-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)NCc2ccc(-c3ncnc4[nH]ccc34)cc2Cl)nc1
InChIInChI=1S/C23H22ClN5O/c1-23(2,3)16-6-7-19(26-12-16)22(30)27-11-15-5-4-14(10-18(15)24)20-17-8-9-25-21(17)29-13-28-20/h4-10,12-13H,11H2,1-3H3,(H,27,30)(H,25,28,29)
InChIKeyGTBXPUKKLVYKKK-UHFFFAOYSA-N
XLogP4.90
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-2-carboxamide (CID 118139094) is 5-tert-butyl-N-[[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-2-carboxamide is CC(C)(C)c1ccc(C(=O)NCc2ccc(-c3ncnc4[nH]ccc34)cc2Cl)nc1.
What is the InChIKey of 5-tert-butyl-N-[[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-2-carboxamide?
The InChIKey is GTBXPUKKLVYKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O/c1-23(2,3)16-6-7-19(26-12-16)22(30)27-11-15-5-4-14(10-18(15)24)20-17-8-9-25-21(17)29-13-28-20/h4-10,12-13H,11H2,1-3H3,(H,27,30)(H,25,28,29).
What are the key properties of 5-tert-butyl-N-[[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-2-carboxamide?
5-tert-butyl-N-[[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-2-carboxamide has a molecular weight of 419.92 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 118139094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).