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

C28H29N7OS — CID 118139243

IUPAC2-tert-butyl-N-[6-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazole-5-carboxamide
SMILESCn1cc(-c2cc3c(-c4ccc5c(c4)CCCC5NC(=O)c4cnc(C(C)(C)C)s4)ncnc3[nH]2)cn1
InChIInChI=1S/C28H29N7OS/c1-28(2,3)27-29-13-23(37-27)26(36)34-21-7-5-6-16-10-17(8-9-19(16)21)24-20-11-22(18-12-32-35(4)14-18)33-25(20)31-15-30-24/h8-15,21H,5-7H2,1-4H3,(H,34,36)(H,30,31,33)
InChIKeyLNPWZXKYWLZQSW-UHFFFAOYSA-N
MW511.66 g/mol
LogP5.59
Rot. Bonds4

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

2-tert-butyl-N-[6-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazole-5-carboxamide (PubChem CID 118139243) has the molecular formula C28H29N7OS and a molecular weight of 511.66 g/mol. Its IUPAC name is 2-tert-butyl-N-[6-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[6-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazole-5-carboxamide
PubChem CID118139243
Molecular FormulaC28H29N7OS
Molecular Weight511.66 g/mol
Exact Mass511.22
IUPAC Name2-tert-butyl-N-[6-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazole-5-carboxamide
SMILESCn1cc(-c2cc3c(-c4ccc5c(c4)CCCC5NC(=O)c4cnc(C(C)(C)C)s4)ncnc3[nH]2)cn1
InChIInChI=1S/C28H29N7OS/c1-28(2,3)27-29-13-23(37-27)26(36)34-21-7-5-6-16-10-17(8-9-19(16)21)24-20-11-22(18-12-32-35(4)14-18)33-25(20)31-15-30-24/h8-15,21H,5-7H2,1-4H3,(H,34,36)(H,30,31,33)
InChIKeyLNPWZXKYWLZQSW-UHFFFAOYSA-N
XLogP5.59
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[6-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[6-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazole-5-carboxamide (CID 118139243) is 2-tert-butyl-N-[6-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[6-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[6-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazole-5-carboxamide is Cn1cc(-c2cc3c(-c4ccc5c(c4)CCCC5NC(=O)c4cnc(C(C)(C)C)s4)ncnc3[nH]2)cn1.
What is the InChIKey of 2-tert-butyl-N-[6-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is LNPWZXKYWLZQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7OS/c1-28(2,3)27-29-13-23(37-27)26(36)34-21-7-5-6-16-10-17(8-9-19(16)21)24-20-11-22(18-12-32-35(4)14-18)33-25(20)31-15-30-24/h8-15,21H,5-7H2,1-4H3,(H,34,36)(H,30,31,33).
What are the key properties of 2-tert-butyl-N-[6-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazole-5-carboxamide?
2-tert-butyl-N-[6-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 511.66 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[6-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118139243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).