N-[[4-[(1E)-cyclononen-1-yl]-2-(cyclononylamino)pyrimidin-5-yl]methyl]cyclodecapentaenecarboxamide

C34H46N4O — CID 134512297

IUPACN-[[4-[(1E)-cyclononen-1-yl]-2-(cyclononylamino)pyrimidin-5-yl]methyl]cyclodecapentaenecarboxamide
SMILESO=C(NCc1cnc(NC2CCCCCCCC2)nc1/C1=C/CCCCCCC1)c1ccccccccc1
InChIInChI=1S/C34H46N4O/c39-33(29-22-16-10-2-1-3-11-17-23-29)35-26-30-27-36-34(37-31-24-18-12-6-7-13-19-25-31)38-32(30)28-20-14-8-4-5-9-15-21-28/h1-3,10-11,16-17,20,22-23,27,31H,4-9,12-15,18-19,21,24-26H2,(H,35,39)(H,36,37,38)/b2-1-,3-1-,10-2-,11-3+,16-10+,17-11+,22-16+,23-17-,28-20+,29-22+,29-23+
InChIKeyLWBHRAFZEHEUAS-QDJLKKOTSA-N
MW526.77 g/mol
LogP8.57
Rot. Bonds6

About N-[[4-[(1E)-cyclononen-1-yl]-2-(cyclononylamino)pyrimidin-5-yl]methyl]cyclodecapentaenecarboxamide

N-[[4-[(1E)-cyclononen-1-yl]-2-(cyclononylamino)pyrimidin-5-yl]methyl]cyclodecapentaenecarboxamide (PubChem CID 134512297) has the molecular formula C34H46N4O and a molecular weight of 526.77 g/mol. Its IUPAC name is N-[[4-[(1E)-cyclononen-1-yl]-2-(cyclononylamino)pyrimidin-5-yl]methyl]cyclodecapentaenecarboxamide.

Molecular Properties

Compound NameN-[[4-[(1E)-cyclononen-1-yl]-2-(cyclononylamino)pyrimidin-5-yl]methyl]cyclodecapentaenecarboxamide
PubChem CID134512297
Molecular FormulaC34H46N4O
Molecular Weight526.77 g/mol
Exact Mass526.37
IUPAC NameN-[[4-[(1E)-cyclononen-1-yl]-2-(cyclononylamino)pyrimidin-5-yl]methyl]cyclodecapentaenecarboxamide
SMILESO=C(NCc1cnc(NC2CCCCCCCC2)nc1/C1=C/CCCCCCC1)c1ccccccccc1
InChIInChI=1S/C34H46N4O/c39-33(29-22-16-10-2-1-3-11-17-23-29)35-26-30-27-36-34(37-31-24-18-12-6-7-13-19-25-31)38-32(30)28-20-14-8-4-5-9-15-21-28/h1-3,10-11,16-17,20,22-23,27,31H,4-9,12-15,18-19,21,24-26H2,(H,35,39)(H,36,37,38)/b2-1-,3-1-,10-2-,11-3+,16-10+,17-11+,22-16+,23-17-,28-20+,29-22+,29-23+
InChIKeyLWBHRAFZEHEUAS-QDJLKKOTSA-N
XLogP8.57
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.77
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopentylamino)-N-[(2-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109249729
2-(cycloheptylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-5-carboxamide
CID 109251062
2-(cycloheptylamino)-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109256112
2-(cyclopentylamino)-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109249735
3-[2-(cyclohexylamino)pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 53010659
N-[2-[2-[2-[[4,6-bis(cyclopentylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
CID 23787516
N-[[2-(cyclodecylamino)-4-cyclooctylpyrimidin-5-yl]methyl]cycloundecanecarboxamide
CID 155041748
2-(cyclohexylamino)-N-(3-methoxypropyl)-4-(4-phenylphenyl)pyrimidine-5-carboxamide
CID 59421319
2-(cyclooctylamino)-4-phenylpyrimidine-5-carbonitrile
CID 158219239
N-benzyl-4-[2-(cyclohexylamino)pyrimidin-5-yl]-N-methylbenzamide
CID 53108650
5-(cycloheptylamino)-N-[(2-methylphenyl)methyl]pyridine-3-carboxamide
CID 109231985
N-benzyl-2-(cyclohexylamino)-N-ethylpyrimidine-5-carboxamide
CID 109250486

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(1E)-cyclononen-1-yl]-2-(cyclononylamino)pyrimidin-5-yl]methyl]cyclodecapentaenecarboxamide?
The IUPAC name of N-[[4-[(1E)-cyclononen-1-yl]-2-(cyclononylamino)pyrimidin-5-yl]methyl]cyclodecapentaenecarboxamide (CID 134512297) is N-[[4-[(1E)-cyclononen-1-yl]-2-(cyclononylamino)pyrimidin-5-yl]methyl]cyclodecapentaenecarboxamide.
What is the SMILES notation for N-[[4-[(1E)-cyclononen-1-yl]-2-(cyclononylamino)pyrimidin-5-yl]methyl]cyclodecapentaenecarboxamide?
The canonical SMILES for N-[[4-[(1E)-cyclononen-1-yl]-2-(cyclononylamino)pyrimidin-5-yl]methyl]cyclodecapentaenecarboxamide is O=C(NCc1cnc(NC2CCCCCCCC2)nc1/C1=C/CCCCCCC1)c1ccccccccc1.
What is the InChIKey of N-[[4-[(1E)-cyclononen-1-yl]-2-(cyclononylamino)pyrimidin-5-yl]methyl]cyclodecapentaenecarboxamide?
The InChIKey is LWBHRAFZEHEUAS-QDJLKKOTSA-N. The full InChI is InChI=1S/C34H46N4O/c39-33(29-22-16-10-2-1-3-11-17-23-29)35-26-30-27-36-34(37-31-24-18-12-6-7-13-19-25-31)38-32(30)28-20-14-8-4-5-9-15-21-28/h1-3,10-11,16-17,20,22-23,27,31H,4-9,12-15,18-19,21,24-26H2,(H,35,39)(H,36,37,38)/b2-1-,3-1-,10-2-,11-3+,16-10+,17-11+,22-16+,23-17-,28-20+,29-22+,29-23+.
What are the key properties of N-[[4-[(1E)-cyclononen-1-yl]-2-(cyclononylamino)pyrimidin-5-yl]methyl]cyclodecapentaenecarboxamide?
N-[[4-[(1E)-cyclononen-1-yl]-2-(cyclononylamino)pyrimidin-5-yl]methyl]cyclodecapentaenecarboxamide has a molecular weight of 526.77 g/mol, XLogP of 8.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(1E)-cyclononen-1-yl]-2-(cyclononylamino)pyrimidin-5-yl]methyl]cyclodecapentaenecarboxamide is sourced from PubChem (CID 134512297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).