6-[4-[2-[[(1R)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

C29H28F3N9O3 — CID 154825708

IUPAC6-[4-[2-[[(1R)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3ccnc(OC[C@H]4c5ccccc5CN4C4CNNC(=O)C4C(F)(F)F)n3)CC2)nc1
InChIInChI=1S/C29H28F3N9O3/c30-29(31,32)25-22(15-36-38-26(25)42)41-16-19-3-1-2-4-20(19)23(41)17-44-28-34-8-7-21(37-28)27(43)40-11-9-39(10-12-40)24-6-5-18(13-33)14-35-24/h1-8,14,22-23,25,36H,9-12,15-17H2,(H,38,42)/t22?,23-,25?/m0/s1
InChIKeyMVDRALLUGCAUMD-KJXWVISYSA-N
MW607.60 g/mol
LogP1.82
Rot. Bonds6

About 6-[4-[2-[[(1R)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[2-[[(1R)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154825708) has the molecular formula C29H28F3N9O3 and a molecular weight of 607.60 g/mol. Its IUPAC name is 6-[4-[2-[[(1R)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[2-[[(1R)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID154825708
Molecular FormulaC29H28F3N9O3
Molecular Weight607.60 g/mol
Exact Mass607.23
IUPAC Name6-[4-[2-[[(1R)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3ccnc(OC[C@H]4c5ccccc5CN4C4CNNC(=O)C4C(F)(F)F)n3)CC2)nc1
InChIInChI=1S/C29H28F3N9O3/c30-29(31,32)25-22(15-36-38-26(25)42)41-16-19-3-1-2-4-20(19)23(41)17-44-28-34-8-7-21(37-28)27(43)40-11-9-39(10-12-40)24-6-5-18(13-33)14-35-24/h1-8,14,22-23,25,36H,9-12,15-17H2,(H,38,42)/t22?,23-,25?/m0/s1
InChIKeyMVDRALLUGCAUMD-KJXWVISYSA-N
XLogP1.82
TPSA139.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.60
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[4-[2-[[(1R)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

US10550105, Example 36A
CID 154825705
US10550105, Example 38A
CID 154825707
US10550105, Example 46
CID 154825716
US10550105, Example 64A
CID 154825738
US10550105, Example 64B
CID 154825739
US10550105, Example 68
CID 154825743
US10550105, Example 72A
CID 154825747
US10550105, Example 72B
CID 154825748
US10550105, Example 79A
CID 154825755
US10550105, Example 79B
CID 154825756
US10550105, Example 93A
CID 154825770
US10550105, Example 93B
CID 154825771

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[[(1R)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[2-[[(1R)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154825708) is 6-[4-[2-[[(1R)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[2-[[(1R)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[2-[[(1R)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)c3ccnc(OC[C@H]4c5ccccc5CN4C4CNNC(=O)C4C(F)(F)F)n3)CC2)nc1.
What is the InChIKey of 6-[4-[2-[[(1R)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is MVDRALLUGCAUMD-KJXWVISYSA-N. The full InChI is InChI=1S/C29H28F3N9O3/c30-29(31,32)25-22(15-36-38-26(25)42)41-16-19-3-1-2-4-20(19)23(41)17-44-28-34-8-7-21(37-28)27(43)40-11-9-39(10-12-40)24-6-5-18(13-33)14-35-24/h1-8,14,22-23,25,36H,9-12,15-17H2,(H,38,42)/t22?,23-,25?/m0/s1.
What are the key properties of 6-[4-[2-[[(1R)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[2-[[(1R)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 607.60 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[[(1R)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154825708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).