N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide

C37H36F2N8O2 — CID 54392940

IUPACN-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide
SMILESO=C(C=CC(F)(F)CCCCN1CCOCC1)Nc1cc2c(Nc3cc4nn(Cc5ccccc5)cc4c4ccccc34)ncnc2cn1
InChIInChI=1S/C37H36F2N8O2/c38-37(39,13-6-7-15-46-16-18-49-19-17-46)14-12-35(48)44-34-20-29-33(22-40-34)41-25-42-36(29)43-31-21-32-30(27-10-4-5-11-28(27)31)24-47(45-32)23-26-8-2-1-3-9-26/h1-5,8-12,14,20-22,24-25H,6-7,13,15-19,23H2,(H,40,44,48)(H,41,42,43)
InChIKeyVHYFBNWRZUNGBY-UHFFFAOYSA-N
MW662.75 g/mol
LogP6.95
Rot. Bonds12

About N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide

N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide (PubChem CID 54392940) has the molecular formula C37H36F2N8O2 and a molecular weight of 662.75 g/mol. Its IUPAC name is N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide.

Molecular Properties

Compound NameN-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide
PubChem CID54392940
Molecular FormulaC37H36F2N8O2
Molecular Weight662.75 g/mol
Exact Mass662.29
IUPAC NameN-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide
SMILESO=C(C=CC(F)(F)CCCCN1CCOCC1)Nc1cc2c(Nc3cc4nn(Cc5ccccc5)cc4c4ccccc34)ncnc2cn1
InChIInChI=1S/C37H36F2N8O2/c38-37(39,13-6-7-15-46-16-18-49-19-17-46)14-12-35(48)44-34-20-29-33(22-40-34)41-25-42-36(29)43-31-21-32-30(27-10-4-5-11-28(27)31)24-47(45-32)23-26-8-2-1-3-9-26/h1-5,8-12,14,20-22,24-25H,6-7,13,15-19,23H2,(H,40,44,48)(H,41,42,43)
InChIKeyVHYFBNWRZUNGBY-UHFFFAOYSA-N
XLogP6.95
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.75
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide?
The IUPAC name of N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide (CID 54392940) is N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide.
What is the SMILES notation for N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide?
The canonical SMILES for N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide is O=C(C=CC(F)(F)CCCCN1CCOCC1)Nc1cc2c(Nc3cc4nn(Cc5ccccc5)cc4c4ccccc34)ncnc2cn1.
What is the InChIKey of N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide?
The InChIKey is VHYFBNWRZUNGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F2N8O2/c38-37(39,13-6-7-15-46-16-18-49-19-17-46)14-12-35(48)44-34-20-29-33(22-40-34)41-25-42-36(29)43-31-21-32-30(27-10-4-5-11-28(27)31)24-47(45-32)23-26-8-2-1-3-9-26/h1-5,8-12,14,20-22,24-25H,6-7,13,15-19,23H2,(H,40,44,48)(H,41,42,43).
What are the key properties of N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide?
N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide has a molecular weight of 662.75 g/mol, XLogP of 6.95, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide is sourced from PubChem (CID 54392940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).