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]carbamate

C26H30N6O2 — CID 122660822

IUPACtert-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]carbamate
SMILESCn1cc(-c2cc3c(-c4ccc5c(c4)CCCCC5NC(=O)OC(C)(C)C)ncnc3[nH]2)cn1
InChIInChI=1S/C26H30N6O2/c1-26(2,3)34-25(33)31-21-8-6-5-7-16-11-17(9-10-19(16)21)23-20-12-22(18-13-29-32(4)14-18)30-24(20)28-15-27-23/h9-15,21H,5-8H2,1-4H3,(H,31,33)(H,27,28,30)
InChIKeyHNPZWYGMUXYCBF-UHFFFAOYSA-N
MW458.57 g/mol
LogP5.32
Rot. Bonds3

About 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]carbamate

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]carbamate (PubChem CID 122660822) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 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]carbamate.

Molecular Properties

Compound Nametert-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]carbamate
PubChem CID122660822
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Nametert-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]carbamate
SMILESCn1cc(-c2cc3c(-c4ccc5c(c4)CCCCC5NC(=O)OC(C)(C)C)ncnc3[nH]2)cn1
InChIInChI=1S/C26H30N6O2/c1-26(2,3)34-25(33)31-21-8-6-5-7-16-11-17(9-10-19(16)21)23-20-12-22(18-13-29-32(4)14-18)30-24(20)28-15-27-23/h9-15,21H,5-8H2,1-4H3,(H,31,33)(H,27,28,30)
InChIKeyHNPZWYGMUXYCBF-UHFFFAOYSA-N
XLogP5.32
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]carbamate?
The IUPAC name of 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]carbamate (CID 122660822) is 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]carbamate.
What is the SMILES notation for 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]carbamate?
The canonical SMILES for 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]carbamate is Cn1cc(-c2cc3c(-c4ccc5c(c4)CCCCC5NC(=O)OC(C)(C)C)ncnc3[nH]2)cn1.
What is the InChIKey of 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]carbamate?
The InChIKey is HNPZWYGMUXYCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-26(2,3)34-25(33)31-21-8-6-5-7-16-11-17(9-10-19(16)21)23-20-12-22(18-13-29-32(4)14-18)30-24(20)28-15-27-23/h9-15,21H,5-8H2,1-4H3,(H,31,33)(H,27,28,30).
What are the key properties of 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]carbamate?
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]carbamate has a molecular weight of 458.57 g/mol, XLogP of 5.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]carbamate is sourced from PubChem (CID 122660822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).