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

C28H37N7O2 — CID 166632327

IUPAC2,4-dimethyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
SMILESCC(C)OC1C(C)N(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1C
InChIInChI=1S/C28H37N7O2/c1-17(2)37-26-18(3)35(19(26)4)28(36)33-25-9-7-6-8-20-14-21(10-11-23(20)25)24-12-13-29-27(32-24)31-22-15-30-34(5)16-22/h10-19,25-26H,6-9H2,1-5H3,(H,33,36)(H,29,31,32)
InChIKeyUFFMFPBUOZVABC-UHFFFAOYSA-N
MW503.65 g/mol
LogP4.98
Rot. Bonds6

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

2,4-dimethyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide (PubChem CID 166632327) has the molecular formula C28H37N7O2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 2,4-dimethyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
PubChem CID166632327
Molecular FormulaC28H37N7O2
Molecular Weight503.65 g/mol
Exact Mass503.30
IUPAC Name2,4-dimethyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
SMILESCC(C)OC1C(C)N(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1C
InChIInChI=1S/C28H37N7O2/c1-17(2)37-26-18(3)35(19(26)4)28(36)33-25-9-7-6-8-20-14-21(10-11-23(20)25)24-12-13-29-27(32-24)31-22-15-30-34(5)16-22/h10-19,25-26H,6-9H2,1-5H3,(H,33,36)(H,29,31,32)
InChIKeyUFFMFPBUOZVABC-UHFFFAOYSA-N
XLogP4.98
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,4-dimethyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-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 2,4-dimethyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?
The IUPAC name of 2,4-dimethyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide (CID 166632327) is 2,4-dimethyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide.
What is the SMILES notation for 2,4-dimethyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?
The canonical SMILES for 2,4-dimethyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide is CC(C)OC1C(C)N(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1C.
What is the InChIKey of 2,4-dimethyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?
The InChIKey is UFFMFPBUOZVABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O2/c1-17(2)37-26-18(3)35(19(26)4)28(36)33-25-9-7-6-8-20-14-21(10-11-23(20)25)24-12-13-29-27(32-24)31-22-15-30-34(5)16-22/h10-19,25-26H,6-9H2,1-5H3,(H,33,36)(H,29,31,32).
What are the key properties of 2,4-dimethyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?
2,4-dimethyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide has a molecular weight of 503.65 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide is sourced from PubChem (CID 166632327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).