N-[9-oxo-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]fluoren-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide

C35H38N10O3 — CID 10675707

IUPACN-[9-oxo-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]fluoren-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
SMILESO=C(CCN1CCN(c2ncccn2)CC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN3CCN(c4ncccn4)CC3)ccc1-2
InChIInChI=1S/C35H38N10O3/c46-31(7-13-42-15-19-44(20-16-42)34-36-9-1-10-37-34)40-25-3-5-27-28-6-4-26(24-30(28)33(48)29(27)23-25)41-32(47)8-14-43-17-21-45(22-18-43)35-38-11-2-12-39-35/h1-6,9-12,23-24H,7-8,13-22H2,(H,40,46)(H,41,47)
InChIKeyOOKBCIWBXSVSRE-UHFFFAOYSA-N
MW646.76 g/mol
LogP2.78
Rot. Bonds10

About N-[9-oxo-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]fluoren-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide

N-[9-oxo-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]fluoren-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide (PubChem CID 10675707) has the molecular formula C35H38N10O3 and a molecular weight of 646.76 g/mol. Its IUPAC name is N-[9-oxo-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]fluoren-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[9-oxo-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]fluoren-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
PubChem CID10675707
Molecular FormulaC35H38N10O3
Molecular Weight646.76 g/mol
Exact Mass646.31
IUPAC NameN-[9-oxo-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]fluoren-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
SMILESO=C(CCN1CCN(c2ncccn2)CC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN3CCN(c4ncccn4)CC3)ccc1-2
InChIInChI=1S/C35H38N10O3/c46-31(7-13-42-15-19-44(20-16-42)34-36-9-1-10-37-34)40-25-3-5-27-28-6-4-26(24-30(28)33(48)29(27)23-25)41-32(47)8-14-43-17-21-45(22-18-43)35-38-11-2-12-39-35/h1-6,9-12,23-24H,7-8,13-22H2,(H,40,46)(H,41,47)
InChIKeyOOKBCIWBXSVSRE-UHFFFAOYSA-N
XLogP2.78
TPSA139.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.76
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[9-oxo-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]fluoren-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The IUPAC name of N-[9-oxo-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]fluoren-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide (CID 10675707) is N-[9-oxo-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]fluoren-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[9-oxo-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]fluoren-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[9-oxo-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]fluoren-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide is O=C(CCN1CCN(c2ncccn2)CC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN3CCN(c4ncccn4)CC3)ccc1-2.
What is the InChIKey of N-[9-oxo-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]fluoren-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The InChIKey is OOKBCIWBXSVSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N10O3/c46-31(7-13-42-15-19-44(20-16-42)34-36-9-1-10-37-34)40-25-3-5-27-28-6-4-26(24-30(28)33(48)29(27)23-25)41-32(47)8-14-43-17-21-45(22-18-43)35-38-11-2-12-39-35/h1-6,9-12,23-24H,7-8,13-22H2,(H,40,46)(H,41,47).
What are the key properties of N-[9-oxo-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]fluoren-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
N-[9-oxo-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]fluoren-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide has a molecular weight of 646.76 g/mol, XLogP of 2.78, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-oxo-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]fluoren-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide is sourced from PubChem (CID 10675707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).