3-[(2-methylpropan-2-yl)oxy]-N-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide

C31H42N8O2 — CID 118139400

IUPAC3-[(2-methylpropan-2-yl)oxy]-N-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide
SMILESCC(C)(C)OC1CN(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cnn(C6CCNCC6)c5)n4)ccc32)C1
InChIInChI=1S/C31H42N8O2/c1-31(2,3)41-25-19-38(20-25)30(40)37-28-7-5-4-6-21-16-22(8-9-26(21)28)27-12-15-33-29(36-27)35-23-17-34-39(18-23)24-10-13-32-14-11-24/h8-9,12,15-18,24-25,28,32H,4-7,10-11,13-14,19-20H2,1-3H3,(H,37,40)(H,33,35,36)
InChIKeyUFVWBWCSEQOUGM-UHFFFAOYSA-N
MW558.73 g/mol
LogP4.98
Rot. Bonds6

About 3-[(2-methylpropan-2-yl)oxy]-N-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide

3-[(2-methylpropan-2-yl)oxy]-N-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide (PubChem CID 118139400) has the molecular formula C31H42N8O2 and a molecular weight of 558.73 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxy]-N-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxy]-N-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide
PubChem CID118139400
Molecular FormulaC31H42N8O2
Molecular Weight558.73 g/mol
Exact Mass558.34
IUPAC Name3-[(2-methylpropan-2-yl)oxy]-N-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide
SMILESCC(C)(C)OC1CN(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cnn(C6CCNCC6)c5)n4)ccc32)C1
InChIInChI=1S/C31H42N8O2/c1-31(2,3)41-25-19-38(20-25)30(40)37-28-7-5-4-6-21-16-22(8-9-26(21)28)27-12-15-33-29(36-27)35-23-17-34-39(18-23)24-10-13-32-14-11-24/h8-9,12,15-18,24-25,28,32H,4-7,10-11,13-14,19-20H2,1-3H3,(H,37,40)(H,33,35,36)
InChIKeyUFVWBWCSEQOUGM-UHFFFAOYSA-N
XLogP4.98
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.73
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxy]-N-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxy]-N-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide (CID 118139400) is 3-[(2-methylpropan-2-yl)oxy]-N-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxy]-N-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxy]-N-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide is CC(C)(C)OC1CN(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cnn(C6CCNCC6)c5)n4)ccc32)C1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxy]-N-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide?
The InChIKey is UFVWBWCSEQOUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N8O2/c1-31(2,3)41-25-19-38(20-25)30(40)37-28-7-5-4-6-21-16-22(8-9-26(21)28)27-12-15-33-29(36-27)35-23-17-34-39(18-23)24-10-13-32-14-11-24/h8-9,12,15-18,24-25,28,32H,4-7,10-11,13-14,19-20H2,1-3H3,(H,37,40)(H,33,35,36).
What are the key properties of 3-[(2-methylpropan-2-yl)oxy]-N-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide?
3-[(2-methylpropan-2-yl)oxy]-N-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide has a molecular weight of 558.73 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxy]-N-[2-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]azetidine-1-carboxamide is sourced from PubChem (CID 118139400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).