2-tert-butyl-N-[[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide

C22H23N5OS — CID 162644958

IUPAC2-tert-butyl-N-[[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCc1cc(-c2ncnc3[nH]ccc23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C22H23N5OS/c1-13-9-14(18-16-7-8-23-19(16)27-12-26-18)5-6-15(13)10-24-20(28)17-11-25-21(29-17)22(2,3)4/h5-9,11-12H,10H2,1-4H3,(H,24,28)(H,23,26,27)
InChIKeyJZRKNXZROZTZPM-UHFFFAOYSA-N
MW405.53 g/mol
LogP4.62
Rot. Bonds4

About 2-tert-butyl-N-[[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide

2-tert-butyl-N-[[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 162644958) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 2-tert-butyl-N-[[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID162644958
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name2-tert-butyl-N-[[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCc1cc(-c2ncnc3[nH]ccc23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C22H23N5OS/c1-13-9-14(18-16-7-8-23-19(16)27-12-26-18)5-6-15(13)10-24-20(28)17-11-25-21(29-17)22(2,3)4/h5-9,11-12H,10H2,1-4H3,(H,24,28)(H,23,26,27)
InChIKeyJZRKNXZROZTZPM-UHFFFAOYSA-N
XLogP4.62
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide (CID 162644958) is 2-tert-butyl-N-[[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide is Cc1cc(-c2ncnc3[nH]ccc23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of 2-tert-butyl-N-[[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is JZRKNXZROZTZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-13-9-14(18-16-7-8-23-19(16)27-12-26-18)5-6-15(13)10-24-20(28)17-11-25-21(29-17)22(2,3)4/h5-9,11-12H,10H2,1-4H3,(H,24,28)(H,23,26,27).
What are the key properties of 2-tert-butyl-N-[[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
2-tert-butyl-N-[[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 405.53 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 162644958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).