2-tert-butyl-N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide;ethane

C29H35N7OS — CID 144863088

IUPAC2-tert-butyl-N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide;ethane
SMILESCC.Cc1cc(-c2ncnc3[nH]c(-c4cnn(C)c4)cc23)ccc1C(C)NC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C27H29N7OS.C2H6/c1-15-9-17(23-20-10-21(18-11-31-34(6)13-18)33-24(20)30-14-29-23)7-8-19(15)16(2)32-25(35)22-12-28-26(36-22)27(3,4)5;1-2/h7-14,16H,1-6H3,(H,32,35)(H,29,30,33);1-2H3
InChIKeyCWWNTRQDNBEZRW-UHFFFAOYSA-N
MW529.71 g/mol
LogP6.61
Rot. Bonds5

About 2-tert-butyl-N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide;ethane

2-tert-butyl-N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide;ethane (PubChem CID 144863088) has the molecular formula C29H35N7OS and a molecular weight of 529.71 g/mol. Its IUPAC name is 2-tert-butyl-N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide;ethane.

Molecular Properties

Compound Name2-tert-butyl-N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide;ethane
PubChem CID144863088
Molecular FormulaC29H35N7OS
Molecular Weight529.71 g/mol
Exact Mass529.26
IUPAC Name2-tert-butyl-N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide;ethane
SMILESCC.Cc1cc(-c2ncnc3[nH]c(-c4cnn(C)c4)cc23)ccc1C(C)NC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C27H29N7OS.C2H6/c1-15-9-17(23-20-10-21(18-11-31-34(6)13-18)33-24(20)30-14-29-23)7-8-19(15)16(2)32-25(35)22-12-28-26(36-22)27(3,4)5;1-2/h7-14,16H,1-6H3,(H,32,35)(H,29,30,33);1-2H3
InChIKeyCWWNTRQDNBEZRW-UHFFFAOYSA-N
XLogP6.61
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.71
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 91809176
2-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3-thiazole-5-carboxamide
CID 118139251
2-tert-butyl-N-[[2-methyl-4-[2-(pyridin-4-ylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 162648404
N-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
CID 74221664
N-[(1S)-1-[5-(1H-indazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 74221755
2-tert-butyl-N-[[2-methyl-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139384
2-tert-butyl-N-[[2-methyl-4-[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139497
2-tert-butyl-N-[[2-methyl-4-[2-(pyridin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139711
2-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 134396216
2-tert-butyl-N-[[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 162644958
N-[[4-(6-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide
CID 162662263
N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-2-tert-butyl-1,3-thiazole-5-carboxamide
CID 162673732

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide;ethane?
The IUPAC name of 2-tert-butyl-N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide;ethane (CID 144863088) is 2-tert-butyl-N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide;ethane.
What is the SMILES notation for 2-tert-butyl-N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide;ethane?
The canonical SMILES for 2-tert-butyl-N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide;ethane is CC.Cc1cc(-c2ncnc3[nH]c(-c4cnn(C)c4)cc23)ccc1C(C)NC(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of 2-tert-butyl-N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide;ethane?
The InChIKey is CWWNTRQDNBEZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7OS.C2H6/c1-15-9-17(23-20-10-21(18-11-31-34(6)13-18)33-24(20)30-14-29-23)7-8-19(15)16(2)32-25(35)22-12-28-26(36-22)27(3,4)5;1-2/h7-14,16H,1-6H3,(H,32,35)(H,29,30,33);1-2H3.
What are the key properties of 2-tert-butyl-N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide;ethane?
2-tert-butyl-N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide;ethane has a molecular weight of 529.71 g/mol, XLogP of 6.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide;ethane is sourced from PubChem (CID 144863088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).