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

C27H31N7OS — CID 118139251

IUPAC2-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
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3cnc(C(C)(C)C)s3)n2)cn1
InChIInChI=1S/C27H31N7OS/c1-27(2,3)25-29-15-23(36-25)24(35)32-22-8-6-5-7-17-13-18(9-10-20(17)22)21-11-12-28-26(33-21)31-19-14-30-34(4)16-19/h9-16,22H,5-8H2,1-4H3,(H,32,35)(H,28,31,33)
InChIKeyNGXVBSIDRPTSOV-UHFFFAOYSA-N
MW501.66 g/mol
LogP5.57
Rot. Bonds5

About 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

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 (PubChem CID 118139251) has the molecular formula C27H31N7OS and a molecular weight of 501.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID118139251
Molecular FormulaC27H31N7OS
Molecular Weight501.66 g/mol
Exact Mass501.23
IUPAC Name2-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
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3cnc(C(C)(C)C)s3)n2)cn1
InChIInChI=1S/C27H31N7OS/c1-27(2,3)25-29-15-23(36-25)24(35)32-22-8-6-5-7-17-13-18(9-10-20(17)22)21-11-12-28-26(33-21)31-19-14-30-34(4)16-19/h9-16,22H,5-8H2,1-4H3,(H,32,35)(H,28,31,33)
InChIKeyNGXVBSIDRPTSOV-UHFFFAOYSA-N
XLogP5.57
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.66
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3cnc(C(C)(C)C)s3)n2)cn1.
What is the InChIKey of 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?
The InChIKey is NGXVBSIDRPTSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7OS/c1-27(2,3)25-29-15-23(36-25)24(35)32-22-8-6-5-7-17-13-18(9-10-20(17)22)21-11-12-28-26(33-21)31-19-14-30-34(4)16-19/h9-16,22H,5-8H2,1-4H3,(H,32,35)(H,28,31,33).
What are the key properties of 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?
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 has a molecular weight of 501.66 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118139251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).