N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5,6,7,8,9,9a-hexahydro-4aH-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide

C26H35N7O2 — CID 166635794

IUPACN-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5,6,7,8,9,9a-hexahydro-4aH-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
SMILESCC(C)OC1CN(C(=O)NC2CCCCC3C=C(c4ccnc(Nc5cnn(C)c5)n4)C=CC32)C1
InChIInChI=1S/C26H35N7O2/c1-17(2)35-21-15-33(16-21)26(34)31-24-7-5-4-6-18-12-19(8-9-22(18)24)23-10-11-27-25(30-23)29-20-13-28-32(3)14-20/h8-14,17-18,21-22,24H,4-7,15-16H2,1-3H3,(H,31,34)(H,27,29,30)
InChIKeyXXIOOQODOSHJLA-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.90
Rot. Bonds6

About N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5,6,7,8,9,9a-hexahydro-4aH-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide

N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5,6,7,8,9,9a-hexahydro-4aH-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide (PubChem CID 166635794) has the molecular formula C26H35N7O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5,6,7,8,9,9a-hexahydro-4aH-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5,6,7,8,9,9a-hexahydro-4aH-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
PubChem CID166635794
Molecular FormulaC26H35N7O2
Molecular Weight477.61 g/mol
Exact Mass477.29
IUPAC NameN-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5,6,7,8,9,9a-hexahydro-4aH-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
SMILESCC(C)OC1CN(C(=O)NC2CCCCC3C=C(c4ccnc(Nc5cnn(C)c5)n4)C=CC32)C1
InChIInChI=1S/C26H35N7O2/c1-17(2)35-21-15-33(16-21)26(34)31-24-7-5-4-6-18-12-19(8-9-22(18)24)23-10-11-27-25(30-23)29-20-13-28-32(3)14-20/h8-14,17-18,21-22,24H,4-7,15-16H2,1-3H3,(H,31,34)(H,27,29,30)
InChIKeyXXIOOQODOSHJLA-UHFFFAOYSA-N
XLogP3.90
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5,6,7,8,9,9a-hexahydro-4aH-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5,6,7,8,9,9a-hexahydro-4aH-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?
The IUPAC name of N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5,6,7,8,9,9a-hexahydro-4aH-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide (CID 166635794) is N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5,6,7,8,9,9a-hexahydro-4aH-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide.
What is the SMILES notation for N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5,6,7,8,9,9a-hexahydro-4aH-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?
The canonical SMILES for N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5,6,7,8,9,9a-hexahydro-4aH-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide is CC(C)OC1CN(C(=O)NC2CCCCC3C=C(c4ccnc(Nc5cnn(C)c5)n4)C=CC32)C1.
What is the InChIKey of N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5,6,7,8,9,9a-hexahydro-4aH-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?
The InChIKey is XXIOOQODOSHJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O2/c1-17(2)35-21-15-33(16-21)26(34)31-24-7-5-4-6-18-12-19(8-9-22(18)24)23-10-11-27-25(30-23)29-20-13-28-32(3)14-20/h8-14,17-18,21-22,24H,4-7,15-16H2,1-3H3,(H,31,34)(H,27,29,30).
What are the key properties of N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5,6,7,8,9,9a-hexahydro-4aH-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?
N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5,6,7,8,9,9a-hexahydro-4aH-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5,6,7,8,9,9a-hexahydro-4aH-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide is sourced from PubChem (CID 166635794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).