2-tert-butyl-N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3-thiazole-5-carboxamide

C29H31N7OS — CID 118139183

IUPAC2-tert-butyl-N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3-thiazole-5-carboxamide
SMILESCn1cc(-c2cc3c(-c4ccc5c(c4)CCCCC5NC(=O)c4cnc(C(C)(C)C)s4)ncnc3[nH]2)cn1
InChIInChI=1S/C29H31N7OS/c1-29(2,3)28-30-14-24(38-28)27(37)35-22-8-6-5-7-17-11-18(9-10-20(17)22)25-21-12-23(19-13-33-36(4)15-19)34-26(21)32-16-31-25/h9-16,22H,5-8H2,1-4H3,(H,35,37)(H,31,32,34)
InChIKeyMPENDSLBTNALOF-UHFFFAOYSA-N
MW525.68 g/mol
LogP5.98
Rot. Bonds4

About 2-tert-butyl-N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3-thiazole-5-carboxamide

2-tert-butyl-N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3-thiazole-5-carboxamide (PubChem CID 118139183) has the molecular formula C29H31N7OS and a molecular weight of 525.68 g/mol. Its IUPAC name is 2-tert-butyl-N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3-thiazole-5-carboxamide
PubChem CID118139183
Molecular FormulaC29H31N7OS
Molecular Weight525.68 g/mol
Exact Mass525.23
IUPAC Name2-tert-butyl-N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3-thiazole-5-carboxamide
SMILESCn1cc(-c2cc3c(-c4ccc5c(c4)CCCCC5NC(=O)c4cnc(C(C)(C)C)s4)ncnc3[nH]2)cn1
InChIInChI=1S/C29H31N7OS/c1-29(2,3)28-30-14-24(38-28)27(37)35-22-8-6-5-7-17-11-18(9-10-20(17)22)25-21-12-23(19-13-33-36(4)15-19)34-26(21)32-16-31-25/h9-16,22H,5-8H2,1-4H3,(H,35,37)(H,31,32,34)
InChIKeyMPENDSLBTNALOF-UHFFFAOYSA-N
XLogP5.98
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.68
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-tert-butyl-N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3-thiazole-5-carboxamide (CID 118139183) is 2-tert-butyl-N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3-thiazole-5-carboxamide is Cn1cc(-c2cc3c(-c4ccc5c(c4)CCCCC5NC(=O)c4cnc(C(C)(C)C)s4)ncnc3[nH]2)cn1.
What is the InChIKey of 2-tert-butyl-N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is MPENDSLBTNALOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7OS/c1-29(2,3)28-30-14-24(38-28)27(37)35-22-8-6-5-7-17-11-18(9-10-20(17)22)25-21-12-23(19-13-33-36(4)15-19)34-26(21)32-16-31-25/h9-16,22H,5-8H2,1-4H3,(H,35,37)(H,31,32,34).
What are the key properties of 2-tert-butyl-N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3-thiazole-5-carboxamide?
2-tert-butyl-N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 525.68 g/mol, XLogP of 5.98, 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-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118139183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).