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

C31H41FN8O2 — CID 122639073

IUPACN-[2-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-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)OC1CN(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cnn(C6CCN(C)CC6F)c5)n4)ccc32)C1
InChIInChI=1S/C31H41FN8O2/c1-20(2)42-24-17-39(18-24)31(41)37-28-7-5-4-6-21-14-22(8-9-25(21)28)27-10-12-33-30(36-27)35-23-15-34-40(16-23)29-11-13-38(3)19-26(29)32/h8-10,12,14-16,20,24,26,28-29H,4-7,11,13,17-19H2,1-3H3,(H,37,41)(H,33,35,36)
InChIKeyZQCFOMDJMNAWOX-UHFFFAOYSA-N
MW576.72 g/mol
LogP4.88
Rot. Bonds7

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

N-[2-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-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 122639073) has the molecular formula C31H41FN8O2 and a molecular weight of 576.72 g/mol. Its IUPAC name is N-[2-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-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 NameN-[2-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
PubChem CID122639073
Molecular FormulaC31H41FN8O2
Molecular Weight576.72 g/mol
Exact Mass576.33
IUPAC NameN-[2-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-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)OC1CN(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cnn(C6CCN(C)CC6F)c5)n4)ccc32)C1
InChIInChI=1S/C31H41FN8O2/c1-20(2)42-24-17-39(18-24)31(41)37-28-7-5-4-6-21-14-22(8-9-25(21)28)27-10-12-33-30(36-27)35-23-15-34-40(16-23)29-11-13-38(3)19-26(29)32/h8-10,12,14-16,20,24,26,28-29H,4-7,11,13,17-19H2,1-3H3,(H,37,41)(H,33,35,36)
InChIKeyZQCFOMDJMNAWOX-UHFFFAOYSA-N
XLogP4.88
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.72
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-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 N-[2-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-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 N-[2-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide (CID 122639073) is N-[2-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-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 N-[2-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-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 N-[2-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-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)OC1CN(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cnn(C6CCN(C)CC6F)c5)n4)ccc32)C1.
What is the InChIKey of N-[2-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-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 ZQCFOMDJMNAWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN8O2/c1-20(2)42-24-17-39(18-24)31(41)37-28-7-5-4-6-21-14-22(8-9-25(21)28)27-10-12-33-30(36-27)35-23-15-34-40(16-23)29-11-13-38(3)19-26(29)32/h8-10,12,14-16,20,24,26,28-29H,4-7,11,13,17-19H2,1-3H3,(H,37,41)(H,33,35,36).
What are the key properties of N-[2-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?
N-[2-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-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 576.72 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-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 122639073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).