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

C32H44N8O2 — CID 118139731

IUPACN-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
SMILESCN1CCC(n2cc(Nc3nccc(-c4ccc5c(c4)CCCCC5NC(=O)N4CC(OC(C)(C)C)C4)n3)cn2)CC1
InChIInChI=1S/C32H44N8O2/c1-32(2,3)42-26-20-39(21-26)31(41)37-29-8-6-5-7-22-17-23(9-10-27(22)29)28-11-14-33-30(36-28)35-24-18-34-40(19-24)25-12-15-38(4)16-13-25/h9-11,14,17-19,25-26,29H,5-8,12-13,15-16,20-21H2,1-4H3,(H,37,41)(H,33,35,36)
InChIKeyOJLMYUFLAPZDMG-UHFFFAOYSA-N
MW572.76 g/mol
LogP5.33
Rot. Bonds6

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

N-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (PubChem CID 118139731) has the molecular formula C32H44N8O2 and a molecular weight of 572.76 g/mol. Its IUPAC name is N-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
PubChem CID118139731
Molecular FormulaC32H44N8O2
Molecular Weight572.76 g/mol
Exact Mass572.36
IUPAC NameN-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
SMILESCN1CCC(n2cc(Nc3nccc(-c4ccc5c(c4)CCCCC5NC(=O)N4CC(OC(C)(C)C)C4)n3)cn2)CC1
InChIInChI=1S/C32H44N8O2/c1-32(2,3)42-26-20-39(21-26)31(41)37-29-8-6-5-7-22-17-23(9-10-27(22)29)28-11-14-33-30(36-28)35-24-18-34-40(19-24)25-12-15-38(4)16-13-25/h9-11,14,17-19,25-26,29H,5-8,12-13,15-16,20-21H2,1-4H3,(H,37,41)(H,33,35,36)
InChIKeyOJLMYUFLAPZDMG-UHFFFAOYSA-N
XLogP5.33
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.76
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
The IUPAC name of N-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (CID 118139731) is N-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide.
What is the SMILES notation for N-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
The canonical SMILES for N-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide is CN1CCC(n2cc(Nc3nccc(-c4ccc5c(c4)CCCCC5NC(=O)N4CC(OC(C)(C)C)C4)n3)cn2)CC1.
What is the InChIKey of N-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
The InChIKey is OJLMYUFLAPZDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N8O2/c1-32(2,3)42-26-20-39(21-26)31(41)37-29-8-6-5-7-22-17-23(9-10-27(22)29)28-11-14-33-30(36-28)35-24-18-34-40(19-24)25-12-15-38(4)16-13-25/h9-11,14,17-19,25-26,29H,5-8,12-13,15-16,20-21H2,1-4H3,(H,37,41)(H,33,35,36).
What are the key properties of N-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
N-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide has a molecular weight of 572.76 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide is sourced from PubChem (CID 118139731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).